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

C29H31N3O4S — CID 58152300

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 58152300) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 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-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 58152300
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cccnc2)C3)c1
• InChI: InChI=1S/C29H31N3O4S/c1-19(22-6-3-7-24(13-22)35-2)11-23(33)14-28-26(15-30)25-9-8-20(12-27(25)37-28)18-36-29(34)32-17-21-5-4-10-31-16-21/h3-7,10,13,16,19-20H,8-9,11-12,14,17-18H2,1-2H3,(H,32,34)
• InChIKey: CSYFZZVOUCVZEQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 101.31 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	517.65
LogP ≤ 5	5.36
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-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 58152300) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cccnc2)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-(pyridin-3-ylmethyl)carbamate?

The InChIKey is CSYFZZVOUCVZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-19(22-6-3-7-24(13-22)35-2)11-23(33)14-28-26(15-30)25-9-8-20(12-27(25)37-28)18-36-29(34)32-17-21-5-4-10-31-16-21/h3-7,10,13,16,19-20H,8-9,11-12,14,17-18H2,1-2H3,(H,32,34).

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-(pyridin-3-ylmethyl)carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 517.65 g/mol, XLogP of 5.36, 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-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 58152300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).