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

C32H34N6O3S — CID 69280534

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

N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69280534) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]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-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 69280534
• Molecular Formula: C32H34N6O3S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C/C(=O)NC[C@H](C)N(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C32H34N6O3S/c1-19(37(2)3)16-34-28(39)13-11-22-17-35-31(33)29-23(18-42-30(22)29)20-10-12-24(27(15-20)41-5)36-32(40)26-14-21-8-6-7-9-25(21)38(26)4/h6-15,17-19H,16H2,1-5H3,(H2,33,35)(H,34,39)(H,36,40)/b13-11+/t19-/m0/s1
• InChIKey: VXABBPXEQKUXFL-BPOBUFBUSA-N
• XLogP: 5.38
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	5.38
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-[(E)-3-[[(2S)-2-(dimethylamino)propyl]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-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 69280534) is N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]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-[(E)-3-[[(2S)-2-(dimethylamino)propyl]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-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/C(=O)NC[C@H](C)N(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is VXABBPXEQKUXFL-BPOBUFBUSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-19(37(2)3)16-34-28(39)13-11-22-17-35-31(33)29-23(18-42-30(22)29)20-10-12-24(27(15-20)41-5)36-32(40)26-14-21-8-6-7-9-25(21)38(26)4/h6-15,17-19H,16H2,1-5H3,(H2,33,35)(H,34,39)(H,36,40)/b13-11+/t19-/m0/s1.

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

N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 5.38, 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-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69280534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).