3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide

C27H22N4O5S — CID 17115765

About 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 17115765) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 17115765
• Molecular Formula: C27H22N4O5S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.13
• IUPAC Name: 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H22N4O5S/c32-25(19-10-11-22(23(16-19)31(34)35)30-12-3-4-13-30)29-27(37)28-20-8-5-7-17(14-20)21-15-18-6-1-2-9-24(18)36-26(21)33/h1-2,5-11,14-16H,3-4,12-13H2,(H2,28,29,32,37)
• InChIKey: YDGXHMYQEWFMNN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide (CID 17115765) is 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

The InChIKey is YDGXHMYQEWFMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S/c32-25(19-10-11-22(23(16-19)31(34)35)30-12-3-4-13-30)29-27(37)28-20-8-5-7-17(14-20)21-15-18-6-1-2-9-24(18)36-26(21)33/h1-2,5-11,14-16H,3-4,12-13H2,(H2,28,29,32,37).

What are the key properties of 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide?

3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 514.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17115765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).