N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide

C20H19N5O2S — CID 125117831

IUPACN-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)c1
InChIInChI=1S/C20H19N5O2S/c1-9(2)14-13(8-21)18(23)25-20-15(14)16(22)17(28-20)19(27)24-12-6-4-5-11(7-12)10(3)26/h4-7,9H,22H2,1-3H3,(H2,23,25)(H,24,27)
InChIKeySMCXLRJWXYCWOC-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.91
Rot. Bonds4

About N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide

N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 125117831) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID125117831
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)c1
InChIInChI=1S/C20H19N5O2S/c1-9(2)14-13(8-21)18(23)25-20-15(14)16(22)17(28-20)19(27)24-12-6-4-5-11(7-12)10(3)26/h4-7,9H,22H2,1-3H3,(H2,23,25)(H,24,27)
InChIKeySMCXLRJWXYCWOC-UHFFFAOYSA-N
XLogP3.91
TPSA134.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 3115449
3,6-diamino-5-cyano-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 21232473
methyl 2-[(3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23858375
3,6-diamino-5-cyano-4-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 25034689
3,6-diamino-5-cyano-N-(3-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 939705
3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
CID 3366201
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1042928
3-amino-4,5,6-trimethyl-N-(3-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23944794
3,5-diamino-N-(3-aminophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 143505135
3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-N-naphthalen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 53295911

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide (CID 125117831) is N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide is CC(=O)c1cccc(NC(=O)c2sc3nc(N)c(C#N)c(C(C)C)c3c2N)c1.
What is the InChIKey of N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SMCXLRJWXYCWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-9(2)14-13(8-21)18(23)25-20-15(14)16(22)17(28-20)19(27)24-12-6-4-5-11(7-12)10(3)26/h4-7,9H,22H2,1-3H3,(H2,23,25)(H,24,27).
What are the key properties of N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide?
N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3,6-diamino-5-cyano-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 125117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).