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

C37H36N6O2S — CID 68677518

About N-[4-[4-amino-7-[3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68677518) has the molecular formula C37H36N6O2S and a molecular weight of 628.80 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 68677518
• Molecular Formula: C37H36N6O2S
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[4-[4-amino-7-[3-(4-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(C=CCN4CCN(c5ccccc5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C37H36N6O2S/c1-41-31-13-7-6-9-26(31)21-32(41)37(44)40-30-15-14-25(22-33(30)45-2)29-24-46-35-27(23-39-36(38)34(29)35)10-8-16-42-17-19-43(20-18-42)28-11-4-3-5-12-28/h3-15,21-24H,16-20H2,1-2H3,(H2,38,39)(H,40,44)
• InChIKey: MUWSIXAPOWUMQR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 88.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68677518) is N-[4-[4-amino-7-[3-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CCN4CCN(c5ccccc5)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is MUWSIXAPOWUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O2S/c1-41-31-13-7-6-9-26(31)21-32(41)37(44)40-30-15-14-25(22-33(30)45-2)29-24-46-35-27(23-39-36(38)34(29)35)10-8-16-42-17-19-43(20-18-42)28-11-4-3-5-12-28/h3-15,21-24H,16-20H2,1-2H3,(H2,38,39)(H,40,44).

What are the key properties of N-[4-[4-amino-7-[3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 628.80 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-(4-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68677518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).