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

C34H32N6O2S — CID 68678910

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

N-[4-[4-amino-7-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68678910) has the molecular formula C34H32N6O2S and a molecular weight of 588.74 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(2-pyridin-4-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-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 68678910
• Molecular Formula: C34H32N6O2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-[4-[4-amino-7-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(C=CCNCCc4ccncc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C34H32N6O2S/c1-40-28-8-4-3-6-24(28)18-29(40)34(41)39-27-10-9-23(19-30(27)42-2)26-21-43-32-25(20-38-33(35)31(26)32)7-5-14-36-15-11-22-12-16-37-17-13-22/h3-10,12-13,16-21,36H,11,14-15H2,1-2H3,(H2,35,38)(H,39,41)
• InChIKey: QRLPHHXLLSBRGL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
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-7-[3-(2-pyridin-4-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-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68678910) is N-[4-[4-amino-7-[3-(2-pyridin-4-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-[3-(2-pyridin-4-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-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CCNCCc4ccncc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is QRLPHHXLLSBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2S/c1-40-28-8-4-3-6-24(28)18-29(40)34(41)39-27-10-9-23(19-30(27)42-2)26-21-43-32-25(20-38-33(35)31(26)32)7-5-14-36-15-11-22-12-16-37-17-13-22/h3-10,12-13,16-21,36H,11,14-15H2,1-2H3,(H2,35,38)(H,39,41).

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

N-[4-[4-amino-7-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 588.74 g/mol, XLogP of 6.54, 10 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-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68678910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).