3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C31H25ClN4O2S2 — CID 100731472

About 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100731472) has the molecular formula C31H25ClN4O2S2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100731472
• Molecular Formula: C31H25ClN4O2S2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.11
• IUPAC Name: 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H25ClN4O2S2/c32-21-11-13-22(14-12-21)40-28-16-15-26(38-28)30-29(25-9-3-4-18-33-25)35-31(39)36(30)19-17-27(37)34-24-10-5-7-20-6-1-2-8-23(20)24/h1-16,18,29-30H,17,19H2,(H,34,37)(H,35,39)/t29-,30+/m1/s1
• InChIKey: ORIWGZJMVVUOMB-IHLOFXLRSA-N
• XLogP: 7.63
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100731472) is 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Sc2ccc(Cl)cc2)o1)Nc1cccc2ccccc12.

What is the InChIKey of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is ORIWGZJMVVUOMB-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H25ClN4O2S2/c32-21-11-13-22(14-12-21)40-28-16-15-26(38-28)30-29(25-9-3-4-18-33-25)35-31(39)36(30)19-17-27(37)34-24-10-5-7-20-6-1-2-8-23(20)24/h1-16,18,29-30H,17,19H2,(H,34,37)(H,35,39)/t29-,30+/m1/s1.

What are the key properties of 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 585.15 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100731472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).