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

C29H34N4O4S — CID 58152214

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate (PubChem CID 58152214) 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-[1-(2-methylpyrazol-3-yl)ethyl]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-(2-methylpyrazol-3-yl)ethyl]carbamate
• PubChem CID: 58152214
• 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-[1-(2-methylpyrazol-3-yl)ethyl]carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NC(C)c2ccnn2C)C3)c1
• InChI: InChI=1S/C29H34N4O4S/c1-18(21-6-5-7-23(14-21)36-4)12-22(34)15-28-25(16-30)24-9-8-20(13-27(24)38-28)17-37-29(35)32-19(2)26-10-11-31-33(26)3/h5-7,10-11,14,18-20H,8-9,12-13,15,17H2,1-4H3,(H,32,35)
• InChIKey: KYBNDQUOKATWEV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.26
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-[1-(2-methylpyrazol-3-yl)ethyl]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-(2-methylpyrazol-3-yl)ethyl]carbamate (CID 58152214) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[1-(2-methylpyrazol-3-yl)ethyl]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-(2-methylpyrazol-3-yl)ethyl]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-(2-methylpyrazol-3-yl)ethyl]carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NC(C)c2ccnn2C)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-(2-methylpyrazol-3-yl)ethyl]carbamate?

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

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-(2-methylpyrazol-3-yl)ethyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate has a molecular weight of 534.68 g/mol, XLogP of 5.26, 10 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-[1-(2-methylpyrazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 58152214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).