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

C25H26N4O4S2 — CID 66943582

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate (PubChem CID 66943582) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 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-(1,3-thiazol-2-yl)carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate
• PubChem CID: 66943582
• Molecular Formula: C25H26N4O4S2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.14
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)c1nccs1)C2
• InChI: InChI=1S/C25H26N4O4S2/c1-3-32-20-7-5-4-6-16(20)8-11-22(30)28-23-19(15-26)18-10-9-17(14-21(18)35-23)33-25(31)29(2)24-27-12-13-34-24/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,28,30)
• InChIKey: VMECYHBZFROXRH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,3-thiazol-2-yl)carbamate?

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate (CID 66943582) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate.

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-(1,3-thiazol-2-yl)carbamate?

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)N(C)c1nccs1)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-(1,3-thiazol-2-yl)carbamate?

The InChIKey is VMECYHBZFROXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-3-32-20-7-5-4-6-16(20)8-11-22(30)28-23-19(15-26)18-10-9-17(14-21(18)35-23)33-25(31)29(2)24-27-12-13-34-24/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,28,30).

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-(1,3-thiazol-2-yl)carbamate?

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-(1,3-thiazol-2-yl)carbamate has a molecular weight of 510.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 66943582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).