[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H24ClNO4S — CID 7363592

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7363592) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7363592
• Molecular Formula: C21H24ClNO4S
• Molecular Weight: 421.95 g/mol
• Exact Mass: 421.11
• IUPAC Name: [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(C)c(Cl)cc3OC)cc2C1
• InChI: InChI=1S/C21H24ClNO4S/c1-4-13-5-6-18-14(8-13)9-19(28-18)21(25)27-11-20(24)23-16-7-12(2)15(22)10-17(16)26-3/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,23,24)/t13-/m0/s1
• InChIKey: VPXNIVQNVXFBJQ-ZDUSSCGKSA-N
• XLogP: 5.03
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7363592) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cc(C)c(Cl)cc3OC)cc2C1.

What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is VPXNIVQNVXFBJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-4-13-5-6-18-14(8-13)9-19(28-18)21(25)27-11-20(24)23-16-7-12(2)15(22)10-17(16)26-3/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,23,24)/t13-/m0/s1.

What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 421.95 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7363592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).