(3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane

C31H36O4S2 — CID 157270084

About (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane

(3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane (PubChem CID 157270084) has the molecular formula C31H36O4S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane
• PubChem CID: 157270084
• Molecular Formula: C31H36O4S2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.21
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane
• SMILES: COc1ccccc1-c1scc(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1C1=CCCC1(C)C.S
• InChI: InChI=1S/C31H34O4S.H2S/c1-31(2)15-7-11-26(31)29-22(19-36-30(29)24-10-4-5-12-27(24)34-3)18-35-23-9-6-8-21(16-23)25(17-28(32)33)20-13-14-20;/h4-6,8-12,16,19-20,25H,7,13-15,17-18H2,1-3H3,(H,32,33);1H2/t25-;/m0./s1
• InChIKey: AYKXCHGQABEBPD-UQIIZPHYSA-N
• XLogP: 8.29
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane (CID 157270084) is (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane is COc1ccccc1-c1scc(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1C1=CCCC1(C)C.S.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane?

The InChIKey is AYKXCHGQABEBPD-UQIIZPHYSA-N. The full InChI is InChI=1S/C31H34O4S.H2S/c1-31(2)15-7-11-26(31)29-22(19-36-30(29)24-10-4-5-12-27(24)34-3)18-35-23-9-6-8-21(16-23)25(17-28(32)33)20-13-14-20;/h4-6,8-12,16,19-20,25H,7,13-15,17-18H2,1-3H3,(H,32,33);1H2/t25-;/m0./s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane?

(3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane has a molecular weight of 536.76 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[4-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxyphenyl)thiophen-3-yl]methoxy]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 157270084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).