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

C25H25N3O5S2 — CID 66941996

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate (PubChem CID 66941996) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate
• PubChem CID: 66941996
• Molecular Formula: C25H25N3O5S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.12
• IUPAC Name: [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)OCc1cncs1)C2
• InChI: InChI=1S/C25H25N3O5S2/c1-2-31-21-6-4-3-5-16(21)7-10-23(29)28-24-20(12-26)19-9-8-17(11-22(19)35-24)33-25(30)32-14-18-13-27-15-34-18/h3-6,13,15,17H,2,7-11,14H2,1H3,(H,28,29)
• InChIKey: ZRPNBDTYNKBTGD-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 110.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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] 1,3-thiazol-5-ylmethyl carbonate?

The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate (CID 66941996) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate.

What is the SMILES notation for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate?

The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)OCc1cncs1)C2.

What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate?

The InChIKey is ZRPNBDTYNKBTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-2-31-21-6-4-3-5-16(21)7-10-23(29)28-24-20(12-26)19-9-8-17(11-22(19)35-24)33-25(30)32-14-18-13-27-15-34-18/h3-6,13,15,17H,2,7-11,14H2,1H3,(H,28,29).

What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate?

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate has a molecular weight of 511.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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] 1,3-thiazol-5-ylmethyl carbonate is sourced from PubChem (CID 66941996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).