N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C39H38N6O3S — CID 69280545

About N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69280545) has the molecular formula C39H38N6O3S and a molecular weight of 670.84 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 69280545
• Molecular Formula: C39H38N6O3S
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.27
• IUPAC Name: N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C39H38N6O3S/c1-44-32-11-7-6-10-27(32)20-33(44)39(47)43-31-14-12-26(21-34(31)48-2)30-24-49-37-28(22-41-38(40)36(30)37)13-15-35(46)42-29-16-18-45(19-17-29)23-25-8-4-3-5-9-25/h3-15,20-22,24,29H,16-19,23H2,1-2H3,(H2,40,41)(H,42,46)(H,43,47)
• InChIKey: RSCANIVYUWRUTG-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 69280545) is N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CC(=O)NC4CCN(Cc5ccccc5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is RSCANIVYUWRUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O3S/c1-44-32-11-7-6-10-27(32)20-33(44)39(47)43-31-14-12-26(21-34(31)48-2)30-24-49-37-28(22-41-38(40)36(30)37)13-15-35(46)42-29-16-18-45(19-17-29)23-25-8-4-3-5-9-25/h3-15,20-22,24,29H,16-19,23H2,1-2H3,(H2,40,41)(H,42,46)(H,43,47).

What are the key properties of N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 670.84 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69280545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).