N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C32H34N6O4S — CID 100676150

About N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100676150) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100676150
• Molecular Formula: C32H34N6O4S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.24
• IUPAC Name: N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc([N+](=O)[O-])ccc2OC)c1C
• InChI: InChI=1S/C32H34N6O4S/c1-5-22-10-6-7-11-25(22)34-29(39)15-17-36-31(30(35-32(36)43)26-12-8-9-16-33-26)24-18-20(2)37(21(24)3)27-19-23(38(40)41)13-14-28(27)42-4/h6-14,16,18-19,30-31H,5,15,17H2,1-4H3,(H,34,39)(H,35,43)/t30-,31+/m1/s1
• InChIKey: PNYNGCDLFJGDIQ-JSOSNVBQSA-N
• XLogP: 5.97
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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 N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100676150) is N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2cc([N+](=O)[O-])ccc2OC)c1C.

What is the InChIKey of N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is PNYNGCDLFJGDIQ-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-5-22-10-6-7-11-25(22)34-29(39)15-17-36-31(30(35-32(36)43)26-12-8-9-16-33-26)24-18-20(2)37(21(24)3)27-19-23(38(40)41)13-14-28(27)42-4/h6-14,16,18-19,30-31H,5,15,17H2,1-4H3,(H,34,39)(H,35,43)/t30-,31+/m1/s1.

What are the key properties of N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 598.73 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100676150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).