2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane

C30H43FN2O4S2 — CID 158871852

About 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane

2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane (PubChem CID 158871852) has the molecular formula C30H43FN2O4S2 and a molecular weight of 578.82 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane
• PubChem CID: 158871852
• Molecular Formula: C30H43FN2O4S2
• Molecular Weight: 578.82 g/mol
• Exact Mass: 578.26
• IUPAC Name: 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane
• SMILES: O=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@H](OCCCCc2ccc3c(n2)CCCC3)C1.S.S
• InChI: InChI=1S/C30H39FN2O4.2H2S/c31-22-12-14-25(28-10-4-6-18-37-28)26(19-22)29(30(34)35)33-16-15-24(20-33)36-17-5-3-8-23-13-11-21-7-1-2-9-27(21)32-23;;/h11-14,19,24,28-29H,1-10,15-18,20H2,(H,34,35);2*1H2/t24-,28-,29?;;/m0../s1
• InChIKey: JBYDGSLYVITQGD-UEKBWWPZSA-N
• XLogP: 5.81
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane?

The IUPAC name of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane (CID 158871852) is 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane.

What is the SMILES notation for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane?

The canonical SMILES for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane is O=C(O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@H](OCCCCc2ccc3c(n2)CCCC3)C1.S.S.

What is the InChIKey of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane?

The InChIKey is JBYDGSLYVITQGD-UEKBWWPZSA-N. The full InChI is InChI=1S/C30H39FN2O4.2H2S/c31-22-12-14-25(28-10-4-6-18-37-28)26(19-22)29(30(34)35)33-16-15-24(20-33)36-17-5-3-8-23-13-11-21-7-1-2-9-27(21)32-23;;/h11-14,19,24,28-29H,1-10,15-18,20H2,(H,34,35);2*1H2/t24-,28-,29?;;/m0../s1.

What are the key properties of 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane?

2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane has a molecular weight of 578.82 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane is sourced from PubChem (CID 158871852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).