(3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane

C31H34FNO4S — CID 157118309

About (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane

(3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane (PubChem CID 157118309) has the molecular formula C31H34FNO4S and a molecular weight of 535.68 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane
• PubChem CID: 157118309
• Molecular Formula: C31H34FNO4S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.22
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane
• SMILES: COc1ccc(F)c(-c2noc(/C=C\c3cccc([C@@H](CC(=O)O)C4CC4)c3)c2C2=CCCC2(C)C)c1.S
• InChI: InChI=1S/C31H32FNO4.H2S/c1-31(2)15-5-8-25(31)29-27(37-33-30(29)24-17-22(36-3)12-13-26(24)32)14-9-19-6-4-7-21(16-19)23(18-28(34)35)20-10-11-20;/h4,6-9,12-14,16-17,20,23H,5,10-11,15,18H2,1-3H3,(H,34,35);1H2/b14-9-;/t23-;/m0./s1
• InChIKey: AHQVIPWEYJNYMS-HFHPWUKQSA-N
• XLogP: 7.94
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane (CID 157118309) is (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane is COc1ccc(F)c(-c2noc(/C=C\c3cccc([C@@H](CC(=O)O)C4CC4)c3)c2C2=CCCC2(C)C)c1.S.

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

The InChIKey is AHQVIPWEYJNYMS-HFHPWUKQSA-N. The full InChI is InChI=1S/C31H32FNO4.H2S/c1-31(2)15-5-8-25(31)29-27(37-33-30(29)24-17-22(36-3)12-13-26(24)32)14-9-19-6-4-7-21(16-19)23(18-28(34)35)20-10-11-20;/h4,6-9,12-14,16-17,20,23H,5,10-11,15,18H2,1-3H3,(H,34,35);1H2/b14-9-;/t23-;/m0./s1.

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

(3S)-3-cyclopropyl-3-[3-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane has a molecular weight of 535.68 g/mol, XLogP of 7.94, 9 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-[(Z)-2-[4-(5,5-dimethylcyclopenten-1-yl)-3-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-5-yl]ethenyl]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 157118309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).