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

C30H33N3O4S — CID 58152142

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 58152142) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 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-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate
• PubChem CID: 58152142
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCCc2cccnc2)C3)c1
• InChI: InChI=1S/C30H33N3O4S/c1-20(23-6-3-7-25(15-23)36-2)13-24(34)16-29-27(17-31)26-9-8-22(14-28(26)38-29)19-37-30(35)33-12-10-21-5-4-11-32-18-21/h3-7,11,15,18,20,22H,8-10,12-14,16,19H2,1-2H3,(H,33,35)
• InChIKey: PDTAUTUVTORXKA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.40
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-(2-pyridin-3-ylethyl)carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate (CID 58152142) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)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-(2-pyridin-3-ylethyl)carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCCc2cccnc2)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-(2-pyridin-3-ylethyl)carbamate?

The InChIKey is PDTAUTUVTORXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-20(23-6-3-7-25(15-23)36-2)13-24(34)16-29-27(17-31)26-9-8-22(14-28(26)38-29)19-37-30(35)33-12-10-21-5-4-11-32-18-21/h3-7,11,15,18,20,22H,8-10,12-14,16,19H2,1-2H3,(H,33,35).

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-(2-pyridin-3-ylethyl)carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 531.68 g/mol, XLogP of 5.40, 11 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-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 58152142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).