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

C29H34N4O4S — CID 58152100

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152100) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 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-ethylpyrazol-3-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-[(2-ethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 58152100
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate
• SMILES: CCn1nccc1CNC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3cccc(OC)c3)c2C#N)C1
• InChI: InChI=1S/C29H34N4O4S/c1-4-33-22(10-11-32-33)17-31-29(35)37-18-20-8-9-25-26(16-30)28(38-27(25)13-20)15-23(34)12-19(2)21-6-5-7-24(14-21)36-3/h5-7,10-11,14,19-20H,4,8-9,12-13,15,17-18H2,1-3H3,(H,31,35)
• InChIKey: OQUBVGSWQKPRCF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethylpyrazol-3-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-[(2-ethylpyrazol-3-yl)methyl]carbamate (CID 58152100) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-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-[(2-ethylpyrazol-3-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-[(2-ethylpyrazol-3-yl)methyl]carbamate is CCn1nccc1CNC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3cccc(OC)c3)c2C#N)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-ethylpyrazol-3-yl)methyl]carbamate?

The InChIKey is OQUBVGSWQKPRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-4-33-22(10-11-32-33)17-31-29(35)37-18-20-8-9-25-26(16-30)28(38-27(25)13-20)15-23(34)12-19(2)21-6-5-7-24(14-21)36-3/h5-7,10-11,14,19-20H,4,8-9,12-13,15,17-18H2,1-3H3,(H,31,35).

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-ethylpyrazol-3-yl)methyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 534.68 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).