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Summary

Name:	S-(4-sulfamoylphenyl) 4-{[4-(trifluoromethyl)phenyl]methyl}-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbothioate
Formula:	C22 H19 F3 N4 O3 S2
Formal charge:	0
Formula weight:	508.536 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-(4-sulfamoylphenyl) 4-{[4-(trifluoromethyl)phenyl]methyl}-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbothioate
OpenEye OEToolkits	2.0.7	~{S}-(4-sulfamoylphenyl) 4-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-6-carbothioate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)Cc1ncnc2CCN(Cc12)C(=O)Sc1ccc(cc1)S(N)(=O)=O
InChI	InChI	1.06	InChI=1S/C22H19F3N4O3S2/c23-22(24,25)15-3-1-14(2-4-15)11-20-18-12-29(10-9-19(18)27-13-28-20)21(30)33-16-5-7-17(8-6-16)34(26,31)32/h1-8,13H,9-12H2,(H2,26,31,32)
InChIKey	InChI	1.06	LGZAAWJQNNMFFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(SC(=O)N2CCc3ncnc(Cc4ccc(cc4)C(F)(F)F)c3C2)cc1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(SC(=O)N2CCc3ncnc(Cc4ccc(cc4)C(F)(F)F)c3C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Sc4ccc(cc4)S(=O)(=O)N)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Sc4ccc(cc4)S(=O)(=O)N)C(F)(F)F

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PDB entries from 2026-02-04

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