N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C22H22ClN3O3S — CID 4115948

About N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 4115948) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 4115948
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(N)=O)C1
• InChI: InChI=1S/C22H22ClN3O3S/c1-3-12-8-9-14-16(10-12)30-22(18(14)20(24)27)25-21(28)17-11(2)29-26-19(17)13-6-4-5-7-15(13)23/h4-7,12H,3,8-10H2,1-2H3,(H2,24,27)(H,25,28)
• InChIKey: GQIRPFHYTNYTQF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 4115948) is N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2C(N)=O)C1.

What is the InChIKey of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is GQIRPFHYTNYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-3-12-8-9-14-16(10-12)30-22(18(14)20(24)27)25-21(28)17-11(2)29-26-19(17)13-6-4-5-7-15(13)23/h4-7,12H,3,8-10H2,1-2H3,(H2,24,27)(H,25,28).

What are the key properties of N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4115948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).