ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate

C23H19ClN2O4S2 — CID 75769219

About ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 75769219) has the molecular formula C23H19ClN2O4S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate
• PubChem CID: 75769219
• Molecular Formula: C23H19ClN2O4S2
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.05
• IUPAC Name: ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1(C)Sc2ccccc2NC1=O
• InChI: InChI=1S/C23H19ClN2O4S2/c1-3-30-20(27)18-15(13-8-10-14(24)11-9-13)12-31-19(18)26-22(29)23(2)21(28)25-16-6-4-5-7-17(16)32-23/h4-12H,3H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: WTTRXLUHLGVPIA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate (CID 75769219) is ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1(C)Sc2ccccc2NC1=O.

What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate?

The InChIKey is WTTRXLUHLGVPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S2/c1-3-30-20(27)18-15(13-8-10-14(24)11-9-13)12-31-19(18)26-22(29)23(2)21(28)25-16-6-4-5-7-17(16)32-23/h4-12H,3H2,1-2H3,(H,25,28)(H,26,29).

What are the key properties of ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate?

ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-chlorophenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzothiazine-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 75769219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).