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

C27H25ClN2O7S — CID 2432184

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

ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2432184) has the molecular formula C27H25ClN2O7S and a molecular weight of 557.02 g/mol. Its IUPAC name is ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 2432184
• Molecular Formula: C27H25ClN2O7S
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.11
• IUPAC Name: ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C27H25ClN2O7S/c1-3-36-27(33)22-18-11-9-15(2)13-21(18)38-25(22)29-24(31)23(16-7-5-4-6-8-16)37-26(32)19-14-17(28)10-12-20(19)30(34)35/h4-8,10,12,14-15,23H,3,9,11,13H2,1-2H3,(H,29,31)/t15-,23+/m0/s1
• InChIKey: UKQPTRJSJVQUNI-NPMXOYFQSA-N
• XLogP: 6.15
• TPSA: 124.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2432184) is ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2)sc2c1CC[C@H](C)C2.

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

The InChIKey is UKQPTRJSJVQUNI-NPMXOYFQSA-N. The full InChI is InChI=1S/C27H25ClN2O7S/c1-3-36-27(33)22-18-11-9-15(2)13-21(18)38-25(22)29-24(31)23(16-7-5-4-6-8-16)37-26(32)19-14-17(28)10-12-20(19)30(34)35/h4-8,10,12,14-15,23H,3,9,11,13H2,1-2H3,(H,29,31)/t15-,23+/m0/s1.

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

ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 557.02 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2432184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).