[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate

C28H29N3O4S — CID 58152098

About [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 58152098) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 58152098
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate
• SMILES: CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cccnc1)C2
• InChI: InChI=1S/C28H29N3O4S/c1-2-34-25-8-4-3-7-20(25)9-10-21(32)14-26-24(16-29)23-12-11-22(15-27(23)36-26)35-28(33)31-18-19-6-5-13-30-17-19/h3-8,13,17,22H,2,9-12,14-15,18H2,1H3,(H,31,33)
• InChIKey: MFMGMFDHHLAPIE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate (CID 58152098) is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate.

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

The canonical SMILES for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate is CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cccnc1)C2.

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

The InChIKey is MFMGMFDHHLAPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-2-34-25-8-4-3-7-20(25)9-10-21(32)14-26-24(16-29)23-12-11-22(15-27(23)36-26)35-28(33)31-18-19-6-5-13-30-17-19/h3-8,13,17,22H,2,9-12,14-15,18H2,1H3,(H,31,33).

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

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 503.62 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 58152098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).