methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate

C32H30ClNO6S — CID 19857247

About methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate

methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate (PubChem CID 19857247) has the molecular formula C32H30ClNO6S and a molecular weight of 592.11 g/mol. Its IUPAC name is methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate
• PubChem CID: 19857247
• Molecular Formula: C32H30ClNO6S
• Molecular Weight: 592.11 g/mol
• Exact Mass: 591.15
• IUPAC Name: methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate
• SMILES: COC(=O)CCSC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(O)c1cccc(OCC(=O)OC)c1
• InChI: InChI=1S/C32H30ClNO6S/c1-38-29(35)15-16-41-32(31(37)23-6-4-8-27(18-23)40-20-30(36)39-2)24-7-3-5-21(17-24)9-13-26-14-11-22-10-12-25(33)19-28(22)34-26/h3-14,17-19,31-32,37H,15-16,20H2,1-2H3/b13-9+
• InChIKey: HATBAFMFCBAITD-UKTHLTGXSA-N
• XLogP: 6.68
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.11
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate?

The IUPAC name of methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate (CID 19857247) is methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate.

What is the SMILES notation for methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate?

The canonical SMILES for methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate is COC(=O)CCSC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(O)c1cccc(OCC(=O)OC)c1.

What is the InChIKey of methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate?

The InChIKey is HATBAFMFCBAITD-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H30ClNO6S/c1-38-29(35)15-16-41-32(31(37)23-6-4-8-27(18-23)40-20-30(36)39-2)24-7-3-5-21(17-24)9-13-26-14-11-22-10-12-25(33)19-28(22)34-26/h3-14,17-19,31-32,37H,15-16,20H2,1-2H3/b13-9+.

What are the key properties of methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate?

methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate has a molecular weight of 592.11 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxy-2-[3-(2-methoxy-2-oxoethoxy)phenyl]ethyl]sulfanylpropanoate is sourced from PubChem (CID 19857247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).