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

C31H32N6O3S — CID 69283844

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

N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69283844) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-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-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 69283844
• Molecular Formula: C31H32N6O3S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: CNCCCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
• InChI: InChI=1S/C31H32N6O3S/c1-33-13-6-14-34-27(38)12-10-21-17-35-30(32)28-22(18-41-29(21)28)19-9-11-23(26(16-19)40-3)36-31(39)25-15-20-7-4-5-8-24(20)37(25)2/h4-5,7-12,15-18,33H,6,13-14H2,1-3H3,(H2,32,35)(H,34,38)(H,36,39)
• InChIKey: MALAZNAYKGNPKM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 123.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-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-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 69283844) is N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-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-[3-(methylamino)propylamino]-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-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is CNCCCNC(=O)C=Cc1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12.

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

The InChIKey is MALAZNAYKGNPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-33-13-6-14-34-27(38)12-10-21-17-35-30(32)28-22(18-41-29(21)28)19-9-11-23(26(16-19)40-3)36-31(39)25-15-20-7-4-5-8-24(20)37(25)2/h4-5,7-12,15-18,33H,6,13-14H2,1-3H3,(H2,32,35)(H,34,38)(H,36,39).

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

N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69283844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).