N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C34H36N6O3S — CID 18451052

About N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451052) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-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-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 18451052
• Molecular Formula: C34H36N6O3S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.26
• IUPAC Name: N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C/C(=O)NCCN4CCCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C34H36N6O3S/c1-39-27-9-5-4-8-23(27)18-28(39)34(42)38-26-12-10-22(19-29(26)43-2)25-21-44-32-24(20-37-33(35)31(25)32)11-13-30(41)36-14-17-40-15-6-3-7-16-40/h4-5,8-13,18-21H,3,6-7,14-17H2,1-2H3,(H2,35,37)(H,36,41)(H,38,42)/b13-11+
• InChIKey: LSASSBXKVIVYQF-ACCUITESSA-N
• XLogP: 5.91
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	5.91
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-oxo-3-(2-piperidin-1-ylethylamino)prop-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-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451052) is N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-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-oxo-3-(2-piperidin-1-ylethylamino)prop-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-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/C(=O)NCCN4CCCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is LSASSBXKVIVYQF-ACCUITESSA-N. The full InChI is InChI=1S/C34H36N6O3S/c1-39-27-9-5-4-8-23(27)18-28(39)34(42)38-26-12-10-22(19-29(26)43-2)25-21-44-32-24(20-37-33(35)31(25)32)11-13-30(41)36-14-17-40-15-6-3-7-16-40/h4-5,8-13,18-21H,3,6-7,14-17H2,1-2H3,(H2,35,37)(H,36,41)(H,38,42)/b13-11+.

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

N-[4-[4-amino-7-[(E)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 608.77 g/mol, XLogP of 5.91, 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-oxo-3-(2-piperidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).