5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide

C31H26ClN5OS — CID 18874507

IUPAC5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(Nc3ccc(C(C)C)cc3)sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc23)c1
InChIInChI=1S/C31H26ClN5OS/c1-17(2)19-9-13-22(14-10-19)36-31-26(30(38)35-23-6-4-5-18(3)15-23)27-28(39-31)25(24(16-33)29(34)37-27)20-7-11-21(32)12-8-20/h4-15,17,36H,1-3H3,(H2,34,37)(H,35,38)
InChIKeyVXRDGNBAESELOI-UHFFFAOYSA-N
MW552.10 g/mol
LogP8.50
Rot. Bonds6

About 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide

5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 18874507) has the molecular formula C31H26ClN5OS and a molecular weight of 552.10 g/mol. Its IUPAC name is 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide
PubChem CID18874507
Molecular FormulaC31H26ClN5OS
Molecular Weight552.10 g/mol
Exact Mass551.15
IUPAC Name5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(Nc3ccc(C(C)C)cc3)sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc23)c1
InChIInChI=1S/C31H26ClN5OS/c1-17(2)19-9-13-22(14-10-19)36-31-26(30(38)35-23-6-4-5-18(3)15-23)27-28(39-31)25(24(16-33)29(34)37-27)20-7-11-21(32)12-8-20/h4-15,17,36H,1-3H3,(H2,34,37)(H,35,38)
InChIKeyVXRDGNBAESELOI-UHFFFAOYSA-N
XLogP8.50
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide (CID 18874507) is 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide is Cc1cccc(NC(=O)c2c(Nc3ccc(C(C)C)cc3)sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc23)c1.
What is the InChIKey of 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is VXRDGNBAESELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5OS/c1-17(2)19-9-13-22(14-10-19)36-31-26(30(38)35-23-6-4-5-18(3)15-23)27-28(39-31)25(24(16-33)29(34)37-27)20-7-11-21(32)12-8-20/h4-15,17,36H,1-3H3,(H2,34,37)(H,35,38).
What are the key properties of 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide?
5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 552.10 g/mol, XLogP of 8.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-chlorophenyl)-6-cyano-N-(3-methylphenyl)-2-(4-propan-2-ylanilino)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 18874507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).