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

C27H29N3O4S — CID 58152130

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate (PubChem CID 58152130) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate
• PubChem CID: 58152130
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)NCc2ccn(C)c2)C3)c1
• InChI: InChI=1S/C27H29N3O4S/c1-30-11-10-19(17-30)16-29-27(32)34-22-8-9-23-24(15-28)25(35-26(23)14-22)13-20(31)7-6-18-4-3-5-21(12-18)33-2/h3-5,10-12,17,22H,6-9,13-14,16H2,1-2H3,(H,29,32)
• InChIKey: FORJALDCUJRCFY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	4.49
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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate (CID 58152130) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-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] N-[(1-methylpyrrol-3-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)NCc2ccn(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] N-[(1-methylpyrrol-3-yl)methyl]carbamate?

The InChIKey is FORJALDCUJRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-30-11-10-19(17-30)16-29-27(32)34-22-8-9-23-24(15-28)25(35-26(23)14-22)13-20(31)7-6-18-4-3-5-21(12-18)33-2/h3-5,10-12,17,22H,6-9,13-14,16H2,1-2H3,(H,29,32).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 4.49, 9 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-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).