[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate

C27H28N4O4S — CID 66942002

About [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate (PubChem CID 66942002) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate
• PubChem CID: 66942002
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)c1ccccn1)C2
• InChI: InChI=1S/C27H28N4O4S/c1-3-34-22-9-5-4-8-18(22)11-14-25(32)30-26-21(17-28)20-13-12-19(16-23(20)36-26)35-27(33)31(2)24-10-6-7-15-29-24/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,30,32)
• InChIKey: LFOWBWNAHKZPPU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate (CID 66942002) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate.

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

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)c1ccccn1)C2.

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

The InChIKey is LFOWBWNAHKZPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-3-34-22-9-5-4-8-18(22)11-14-25(32)30-26-21(17-28)20-13-12-19(16-23(20)36-26)35-27(33)31(2)24-10-6-7-15-29-24/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,30,32).

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate has a molecular weight of 504.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-pyridin-2-ylcarbamate is sourced from PubChem (CID 66942002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).