[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate

C29H33N3O4S — CID 58152232

About [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate (PubChem CID 58152232) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
• PubChem CID: 58152232
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cccn2C)C3)c1
• InChI: InChI=1S/C29H33N3O4S/c1-19(21-6-4-8-24(14-21)35-3)12-23(33)15-28-26(16-30)25-10-9-20(13-27(25)37-28)18-36-29(34)31-17-22-7-5-11-32(22)2/h4-8,11,14,19-20H,9-10,12-13,15,17-18H2,1-3H3,(H,31,34)
• InChIKey: YDZIPVAXPGUAAL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate (CID 58152232) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cccn2C)C3)c1.

What is the InChIKey of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

The InChIKey is YDZIPVAXPGUAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-19(21-6-4-8-24(14-21)35-3)12-23(33)15-28-26(16-30)25-10-9-20(13-27(25)37-28)18-36-29(34)31-17-22-7-5-11-32(22)2/h4-8,11,14,19-20H,9-10,12-13,15,17-18H2,1-3H3,(H,31,34).

What are the key properties of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate has a molecular weight of 519.67 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate is sourced from PubChem (CID 58152232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).