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

C27H30N4O4S — CID 58152219

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152219) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152219
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cnn(C)c2)C3)c1
• InChI: InChI=1S/C27H30N4O4S/c1-31-16-20(15-30-31)14-29-27(33)35-17-19-7-9-23-24(13-28)26(36-25(23)11-19)12-21(32)8-6-18-4-3-5-22(10-18)34-2/h3-5,10,15-16,19H,6-9,11-12,14,17H2,1-2H3,(H,29,33)
• InChIKey: UCKPIOUTCFNGRQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.14
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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate (CID 58152219) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cnn(C)c2)C3)c1.

What is the InChIKey of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

The InChIKey is UCKPIOUTCFNGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-31-16-20(15-30-31)14-29-27(33)35-17-19-7-9-23-24(13-28)26(36-25(23)11-19)12-21(32)8-6-18-4-3-5-22(10-18)34-2/h3-5,10,15-16,19H,6-9,11-12,14,17H2,1-2H3,(H,29,33).

What are the key properties of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 4.14, 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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).