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

C26H26N2O5S2 — CID 58152236

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

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate (PubChem CID 58152236) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate
• PubChem CID: 58152236
• Molecular Formula: C26H26N2O5S2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.13
• IUPAC Name: [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate
• SMILES: CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)OCc1cncs1)C2
• InChI: InChI=1S/C26H26N2O5S2/c1-2-31-23-6-4-3-5-17(23)7-8-18(29)11-24-22(13-27)21-10-9-19(12-25(21)35-24)33-26(30)32-15-20-14-28-16-34-20/h3-6,14,16,19H,2,7-12,15H2,1H3
• InChIKey: NTWARQCHBSMKIA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 98.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate (CID 58152236) is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate.

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

The canonical SMILES for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate is CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)OCc1cncs1)C2.

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

The InChIKey is NTWARQCHBSMKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-2-31-23-6-4-3-5-17(23)7-8-18(29)11-24-22(13-27)21-10-9-19(12-25(21)35-24)33-26(30)32-15-20-14-28-16-34-20/h3-6,14,16,19H,2,7-12,15H2,1H3.

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

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate has a molecular weight of 510.64 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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] 1,3-thiazol-5-ylmethyl carbonate is sourced from PubChem (CID 58152236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).