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

C33H30N6O2S — CID 18450987

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

N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18450987) has the molecular formula C33H30N6O2S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)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-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 18450987
• Molecular Formula: C33H30N6O2S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.22
• IUPAC Name: N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(/C=C/CNCc4ccccn4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C33H30N6O2S/c1-39-27-11-4-3-8-22(27)16-28(39)33(40)38-26-13-12-21(17-29(26)41-2)25-20-42-31-23(18-37-32(34)30(25)31)9-7-14-35-19-24-10-5-6-15-36-24/h3-13,15-18,20,35H,14,19H2,1-2H3,(H2,34,37)(H,38,40)/b9-7+
• InChIKey: MIXLUXJAKPIRLE-VQHVLOKHSA-N
• XLogP: 6.50
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	6.50
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-[(E)-3-(pyridin-2-ylmethylamino)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-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18450987) is N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)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-(pyridin-2-ylmethylamino)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-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CNCc4ccccn4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is MIXLUXJAKPIRLE-VQHVLOKHSA-N. The full InChI is InChI=1S/C33H30N6O2S/c1-39-27-11-4-3-8-22(27)16-28(39)33(40)38-26-13-12-21(17-29(26)41-2)25-20-42-31-23(18-37-32(34)30(25)31)9-7-14-35-19-24-10-5-6-15-36-24/h3-13,15-18,20,35H,14,19H2,1-2H3,(H2,34,37)(H,38,40)/b9-7+.

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

N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 6.50, 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-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18450987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).