(2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid

C33H32ClNO3S — CID 10053478

About (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid

(2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid (PubChem CID 10053478) has the molecular formula C33H32ClNO3S and a molecular weight of 558.14 g/mol. Its IUPAC name is (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid
• PubChem CID: 10053478
• Molecular Formula: C33H32ClNO3S
• Molecular Weight: 558.14 g/mol
• Exact Mass: 557.18
• IUPAC Name: (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid
• SMILES: C=CCC(CSC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccc(C(C)(C)O)c1)C(=O)O
• InChI: InChI=1S/C33H32ClNO3S/c1-4-7-26(32(36)37)21-39-31(25-10-6-11-27(19-25)33(2,3)38)24-9-5-8-22(18-24)12-16-29-17-14-23-13-15-28(34)20-30(23)35-29/h4-6,8-20,26,31,38H,1,7,21H2,2-3H3,(H,36,37)/b16-12+
• InChIKey: OBDCMLOPGFTLTR-FOWTUZBSSA-N
• XLogP: 8.39
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.14
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid?

The IUPAC name of (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid (CID 10053478) is (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid.

What is the SMILES notation for (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid?

The canonical SMILES for (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid is C=CCC(CSC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1cccc(C(C)(C)O)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid?

The InChIKey is OBDCMLOPGFTLTR-FOWTUZBSSA-N. The full InChI is InChI=1S/C33H32ClNO3S/c1-4-7-26(32(36)37)21-39-31(25-10-6-11-27(19-25)33(2,3)38)24-9-5-8-22(18-24)12-16-29-17-14-23-13-15-28(34)20-30(23)35-29/h4-6,8-20,26,31,38H,1,7,21H2,2-3H3,(H,36,37)/b16-12+.

What are the key properties of (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid?

(2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid has a molecular weight of 558.14 g/mol, XLogP of 8.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(2-hydroxypropan-2-yl)phenyl]methyl]sulfanylmethyl]pent-4-enoic acid is sourced from PubChem (CID 10053478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).