[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C25H24N2O5S — CID 25352459

About [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 25352459) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
• PubChem CID: 25352459
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
• SMILES: Cc1ccc(NC(=O)[C@H](OC(=O)c2cc3c(s2)CCCCC3)c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H24N2O5S/c1-16-12-13-19(20(14-16)27(30)31)26-24(28)23(17-8-4-2-5-9-17)32-25(29)22-15-18-10-6-3-7-11-21(18)33-22/h2,4-5,8-9,12-15,23H,3,6-7,10-11H2,1H3,(H,26,28)/t23-/m1/s1
• InChIKey: UXVNJJFKDBEQJB-HSZRJFAPSA-N
• XLogP: 5.77
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.77
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 [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

The IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 25352459) is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

What is the SMILES notation for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

The canonical SMILES for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2cc3c(s2)CCCCC3)c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

The InChIKey is UXVNJJFKDBEQJB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16-12-13-19(20(14-16)27(30)31)26-24(28)23(17-8-4-2-5-9-17)32-25(29)22-15-18-10-6-3-7-11-21(18)33-22/h2,4-5,8-9,12-15,23H,3,6-7,10-11H2,1H3,(H,26,28)/t23-/m1/s1.

What are the key properties of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 25352459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).