ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate

C23H27N3O6S2 — CID 58451920

About ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate

ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate (PubChem CID 58451920) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate
• PubChem CID: 58451920
• Molecular Formula: C23H27N3O6S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.13
• IUPAC Name: ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate
• SMILES: CCOC(=O)C(CS)NC(=O)c1cc(-c2ccccc2)c(C(=O)NC(CS)C(=O)OCC)cn1
• InChI: InChI=1S/C23H27N3O6S2/c1-3-31-22(29)18(12-33)25-20(27)16-11-24-17(10-15(16)14-8-6-5-7-9-14)21(28)26-19(13-34)23(30)32-4-2/h5-11,18-19,33-34H,3-4,12-13H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: VWILZCROATYRAC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 123.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate?

The IUPAC name of ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate (CID 58451920) is ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate.

What is the SMILES notation for ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate?

The canonical SMILES for ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate is CCOC(=O)C(CS)NC(=O)c1cc(-c2ccccc2)c(C(=O)NC(CS)C(=O)OCC)cn1.

What is the InChIKey of ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate?

The InChIKey is VWILZCROATYRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-3-31-22(29)18(12-33)25-20(27)16-11-24-17(10-15(16)14-8-6-5-7-9-14)21(28)26-19(13-34)23(30)32-4-2/h5-11,18-19,33-34H,3-4,12-13H2,1-2H3,(H,25,27)(H,26,28).

What are the key properties of ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate?

ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate has a molecular weight of 505.62 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-phenylpyridine-2-carbonyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 58451920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).