N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C32H33N7O3S — CID 68715461

About N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68715461) has the molecular formula C32H33N7O3S and a molecular weight of 595.73 g/mol. Its IUPAC name is N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 68715461
• Molecular Formula: C32H33N7O3S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.24
• IUPAC Name: N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2c(/C=C/CNCCN3CCNC3=O)sc3ccnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C32H33N7O3S/c1-38-23-7-4-3-6-20(23)18-24(38)31(40)37-22-10-9-21(19-25(22)42-2)28-26(43-27-11-13-35-30(33)29(27)28)8-5-12-34-14-16-39-17-15-36-32(39)41/h3-11,13,18-19,34H,12,14-17H2,1-2H3,(H2,33,35)(H,36,41)(H,37,40)/b8-5+
• InChIKey: RSTTYVWQMMQAKN-VMPITWQZSA-N
• XLogP: 4.93
• TPSA: 126.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68715461) is N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]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-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2c(/C=C/CNCCN3CCNC3=O)sc3ccnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is RSTTYVWQMMQAKN-VMPITWQZSA-N. The full InChI is InChI=1S/C32H33N7O3S/c1-38-23-7-4-3-6-20(23)18-24(38)31(40)37-22-10-9-21(19-25(22)42-2)28-26(43-27-11-13-35-30(33)29(27)28)8-5-12-34-14-16-39-17-15-36-32(39)41/h3-11,13,18-19,34H,12,14-17H2,1-2H3,(H2,33,35)(H,36,41)(H,37,40)/b8-5+.

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

N-[4-[4-amino-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 595.73 g/mol, XLogP of 4.93, 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-2-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68715461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).