3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

C20H22N6O3S2 — CID 25034689

IUPAC3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C#N)c(N)nc2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(N)c12
InChIInChI=1S/C20H22N6O3S2/c1-10(2)14-13(9-21)18(23)26-20-15(14)16(22)17(30-20)19(27)25-8-7-11-3-5-12(6-4-11)31(24,28)29/h3-6,10H,7-8,22H2,1-2H3,(H2,23,26)(H,25,27)(H2,24,28,29)
InChIKeyZPBVCEHSAXAFIB-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.08
Rot. Bonds6

About 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 25034689) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID25034689
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Name3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)c1c(C#N)c(N)nc2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(N)c12
InChIInChI=1S/C20H22N6O3S2/c1-10(2)14-13(9-21)18(23)26-20-15(14)16(22)17(30-20)19(27)25-8-7-11-3-5-12(6-4-11)31(24,28)29/h3-6,10H,7-8,22H2,1-2H3,(H2,23,26)(H,25,27)(H2,24,28,29)
InChIKeyZPBVCEHSAXAFIB-UHFFFAOYSA-N
XLogP2.08
TPSA177.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-6-butyl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 25038301
3-amino-6-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 21232420
2,3,5-trimethyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084705
3,6-diamino-5-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23970173
3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 21232418
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]thiadiazole-5-carboxamide
CID 7576744
2-(propan-2-ylamino)-N-[2-(4-sulfamoylphenyl)ethyl]pyrimidine-5-carboxamide
CID 109247115
2-(2-chlorophenyl)-4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 42571000
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(pyridin-3-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23970171
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-2-carboxamide
CID 110696130
3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]imidazole-4-carboxamide
CID 103511158

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 25034689) is 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is CC(C)c1c(C#N)c(N)nc2sc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(N)c12.
What is the InChIKey of 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZPBVCEHSAXAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-10(2)14-13(9-21)18(23)26-20-15(14)16(22)17(30-20)19(27)25-8-7-11-3-5-12(6-4-11)31(24,28)29/h3-6,10H,7-8,22H2,1-2H3,(H2,23,26)(H,25,27)(H2,24,28,29).
What are the key properties of 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25034689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).