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

C30H33N3O4S — CID 58152167

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1-pyridin-3-ylethyl)carbamate (PubChem CID 58152167) 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-(1-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-(1-pyridin-3-ylethyl)carbamate
• PubChem CID: 58152167
• 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-(1-pyridin-3-ylethyl)carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NC(C)c2cccnc2)C3)c1
• InChI: InChI=1S/C30H33N3O4S/c1-19(22-6-4-8-25(14-22)36-3)12-24(34)15-29-27(16-31)26-10-9-21(13-28(26)38-29)18-37-30(35)33-20(2)23-7-5-11-32-17-23/h4-8,11,14,17,19-21H,9-10,12-13,15,18H2,1-3H3,(H,33,35)
• InChIKey: CISBDAFGDPZMNH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.92
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-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-(1-pyridin-3-ylethyl)carbamate (CID 58152167) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1-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-(1-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-(1-pyridin-3-ylethyl)carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NC(C)c2cccnc2)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-pyridin-3-ylethyl)carbamate?

The InChIKey is CISBDAFGDPZMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-19(22-6-4-8-25(14-22)36-3)12-24(34)15-29-27(16-31)26-10-9-21(13-28(26)38-29)18-37-30(35)33-20(2)23-7-5-11-32-17-23/h4-8,11,14,17,19-21H,9-10,12-13,15,18H2,1-3H3,(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-(1-pyridin-3-ylethyl)carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1-pyridin-3-ylethyl)carbamate has a molecular weight of 531.68 g/mol, XLogP of 5.92, 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-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 58152167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).