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

C28H32N4O4S — CID 58152321

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate (PubChem CID 58152321) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 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-methylimidazol-2-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-[(1-methylimidazol-2-yl)methyl]carbamate
• PubChem CID: 58152321
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2nccn2C)C3)c1
• InChI: InChI=1S/C28H32N4O4S/c1-18(20-5-4-6-22(13-20)35-3)11-21(33)14-26-24(15-29)23-8-7-19(12-25(23)37-26)17-36-28(34)31-16-27-30-9-10-32(27)2/h4-6,9-10,13,18-19H,7-8,11-12,14,16-17H2,1-3H3,(H,31,34)
• InChIKey: BISXPGNMMCKRIN-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.70
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-methylimidazol-2-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-[(1-methylimidazol-2-yl)methyl]carbamate (CID 58152321) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylimidazol-2-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-[(1-methylimidazol-2-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-[(1-methylimidazol-2-yl)methyl]carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2nccn2C)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-methylimidazol-2-yl)methyl]carbamate?

The InChIKey is BISXPGNMMCKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-18(20-5-4-6-22(13-20)35-3)11-21(33)14-26-24(15-29)23-8-7-19(12-25(23)37-26)17-36-28(34)31-16-27-30-9-10-32(27)2/h4-6,9-10,13,18-19H,7-8,11-12,14,16-17H2,1-3H3,(H,31,34).

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-methylimidazol-2-yl)methyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 4.70, 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-methylimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 58152321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).