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

C32H32N6O3S — CID 68678382

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

N-[4-[4-amino-7-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68678382) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(Z)-3-oxo-3-(piperidin-4-ylamino)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-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 68678382
• Molecular Formula: C32H32N6O3S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[4-[4-amino-7-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C\C(=O)NC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C32H32N6O3S/c1-38-25-6-4-3-5-20(25)15-26(38)32(40)37-24-9-7-19(16-27(24)41-2)23-18-42-30-21(17-35-31(33)29(23)30)8-10-28(39)36-22-11-13-34-14-12-22/h3-10,15-18,22,34H,11-14H2,1-2H3,(H2,33,35)(H,36,39)(H,37,40)/b10-8-
• InChIKey: LWFUXNXEICJHRT-NTMALXAHSA-N
• XLogP: 5.18
• TPSA: 123.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
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-[(Z)-3-oxo-3-(piperidin-4-ylamino)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-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68678382) is N-[4-[4-amino-7-[(Z)-3-oxo-3-(piperidin-4-ylamino)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-[(Z)-3-oxo-3-(piperidin-4-ylamino)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-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C\C(=O)NC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is LWFUXNXEICJHRT-NTMALXAHSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-38-25-6-4-3-5-20(25)15-26(38)32(40)37-24-9-7-19(16-27(24)41-2)23-18-42-30-21(17-35-31(33)29(23)30)8-10-28(39)36-22-11-13-34-14-12-22/h3-10,15-18,22,34H,11-14H2,1-2H3,(H2,33,35)(H,36,39)(H,37,40)/b10-8-.

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

N-[4-[4-amino-7-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 580.71 g/mol, XLogP of 5.18, 7 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-[(Z)-3-oxo-3-(piperidin-4-ylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68678382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).