3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide

C29H21ClN4OS2 — CID 3129592

IUPAC3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)sc2c1CCCC2
InChIInChI=1S/C29H21ClN4OS2/c30-18-12-10-16(11-13-18)20-14-22(17-6-2-1-3-7-17)33-29-24(20)25(32)26(37-29)27(35)34-28-21(15-31)19-8-4-5-9-23(19)36-28/h1-3,6-7,10-14H,4-5,8-9,32H2,(H,34,35)
InChIKeyXPFXXKKWIZSJLT-UHFFFAOYSA-N
MW541.10 g/mol
LogP7.93
Rot. Bonds4

About 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 3129592) has the molecular formula C29H21ClN4OS2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID3129592
Molecular FormulaC29H21ClN4OS2
Molecular Weight541.10 g/mol
Exact Mass540.08
IUPAC Name3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)sc2c1CCCC2
InChIInChI=1S/C29H21ClN4OS2/c30-18-12-10-16(11-13-18)20-14-22(17-6-2-1-3-7-17)33-29-24(20)25(32)26(37-29)27(35)34-28-21(15-31)19-8-4-5-9-23(19)36-28/h1-3,6-7,10-14H,4-5,8-9,32H2,(H,34,35)
InChIKeyXPFXXKKWIZSJLT-UHFFFAOYSA-N
XLogP7.93
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(3-chlorophenyl)-6-(4-chlorophenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3125157
methyl 2-[(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23742909
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103649
3-amino-N-(3-chlorophenyl)-4,6-bis(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132344
3-amino-N-(5-chloro-2-methylphenyl)-4,6-bis(4-chlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3134250
3-amino-4-(4-chlorophenyl)-6-phenyl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 3131970
3-amino-4,6-bis(4-chlorophenyl)-N-(3,4-dichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132355
3-amino-4,6-bis(4-chlorophenyl)-N-(2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132346
3-amino-N-(2,5-dichlorophenyl)-6-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129336
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124185
3-amino-4-(4-chlorophenyl)-6-(4-methylphenyl)-N-(2,4,6-trichlorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3133451

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 3129592) is 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide is N#Cc1c(NC(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3c2N)sc2c1CCCC2.
What is the InChIKey of 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is XPFXXKKWIZSJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4OS2/c30-18-12-10-16(11-13-18)20-14-22(17-6-2-1-3-7-17)33-29-24(20)25(32)26(37-29)27(35)34-28-21(15-31)19-8-4-5-9-23(19)36-28/h1-3,6-7,10-14H,4-5,8-9,32H2,(H,34,35).
What are the key properties of 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 541.10 g/mol, XLogP of 7.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chlorophenyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 3129592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).