(5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C29H25N3O6S — CID 10302508

About (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

(5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 10302508) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 10302508
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• SMILES: O=C(O)C(=O)Nc1sc2c(c1C(=O)O)C[C@@H](CNC(=O)c1ccc3ccccc3c1)N(Cc1ccccc1)C2
• InChI: InChI=1S/C29H25N3O6S/c33-25(20-11-10-18-8-4-5-9-19(18)12-20)30-14-21-13-22-23(16-32(21)15-17-6-2-1-3-7-17)39-27(24(22)28(35)36)31-26(34)29(37)38/h1-12,21H,13-16H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38)/t21-/m0/s1
• InChIKey: BEIOXUHYMVBMGQ-NRFANRHFSA-N
• XLogP: 3.98
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 10302508) is (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)C(=O)Nc1sc2c(c1C(=O)O)C[C@@H](CNC(=O)c1ccc3ccccc3c1)N(Cc1ccccc1)C2.

What is the InChIKey of (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is BEIOXUHYMVBMGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25N3O6S/c33-25(20-11-10-18-8-4-5-9-19(18)12-20)30-14-21-13-22-23(16-32(21)15-17-6-2-1-3-7-17)39-27(24(22)28(35)36)31-26(34)29(37)38/h1-12,21H,13-16H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38)/t21-/m0/s1.

What are the key properties of (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

(5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-benzyl-5-[(naphthalene-2-carbonylamino)methyl]-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 10302508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).