N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C36H35N7O3S — CID 68712962

About N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68712962) has the molecular formula C36H35N7O3S and a molecular weight of 645.79 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]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-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 68712962
• Molecular Formula: C36H35N7O3S
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.25
• IUPAC Name: N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(C=CCN4CCN(c5cccc(=O)[nH]5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C36H35N7O3S/c1-41-28-9-4-3-7-24(28)19-29(41)36(45)39-27-13-12-23(20-30(27)46-2)26-22-47-34-25(21-38-35(37)33(26)34)8-6-14-42-15-17-43(18-16-42)31-10-5-11-32(44)40-31/h3-13,19-22H,14-18H2,1-2H3,(H2,37,38)(H,39,45)(H,40,44)
• InChIKey: IHKKGBIYSGFHBN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]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-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68712962) is N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]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-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]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-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CCN4CCN(c5cccc(=O)[nH]5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is IHKKGBIYSGFHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O3S/c1-41-28-9-4-3-7-24(28)19-29(41)36(45)39-27-13-12-23(20-30(27)46-2)26-22-47-34-25(21-38-35(37)33(26)34)8-6-14-42-15-17-43(18-16-42)31-10-5-11-32(44)40-31/h3-13,19-22H,14-18H2,1-2H3,(H2,37,38)(H,39,45)(H,40,44).

What are the key properties of N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 645.79 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-[4-(6-oxo-1H-pyridin-2-yl)piperazin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68712962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).