ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19ClN2O5S — CID 4111555

About ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4111555) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4111555
• Molecular Formula: C19H19ClN2O5S
• Molecular Weight: 422.89 g/mol
• Exact Mass: 422.07
• IUPAC Name: ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1C(C)CCC2
• InChI: InChI=1S/C19H19ClN2O5S/c1-3-27-19(24)16-15-10(2)5-4-6-14(15)28-18(16)21-17(23)12-9-11(22(25)26)7-8-13(12)20/h7-10H,3-6H2,1-2H3,(H,21,23)
• InChIKey: IACBWDBSDQWBIM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4111555) is ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1C(C)CCC2.

What is the InChIKey of ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is IACBWDBSDQWBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-3-27-19(24)16-15-10(2)5-4-6-14(15)28-18(16)21-17(23)12-9-11(22(25)26)7-8-13(12)20/h7-10H,3-6H2,1-2H3,(H,21,23).

What are the key properties of ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4111555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).