1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone

C32H30ClNOS — CID 67149590

IUPAC1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C32H30ClNOS/c1-22(35)30-8-3-2-6-25(30)14-18-32(36-21-24-9-10-24)27-7-4-5-23(19-27)11-16-29-17-13-26-12-15-28(33)20-31(26)34-29/h2-8,11-13,15-17,19-20,24,32H,9-10,14,18,21H2,1H3/t32-/m1/s1
InChIKeyNELBUMBMXRUAHX-JGCGQSQUSA-N
MW512.12 g/mol
LogP9.08
Rot. Bonds10

About 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone

1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone (PubChem CID 67149590) has the molecular formula C32H30ClNOS and a molecular weight of 512.12 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone
PubChem CID67149590
Molecular FormulaC32H30ClNOS
Molecular Weight512.12 g/mol
Exact Mass511.17
IUPAC Name1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C32H30ClNOS/c1-22(35)30-8-3-2-6-25(30)14-18-32(36-21-24-9-10-24)27-7-4-5-23(19-27)11-16-29-17-13-26-12-15-28(33)20-31(26)34-29/h2-8,11-13,15-17,19-20,24,32H,9-10,14,18,21H2,1H3/t32-/m1/s1
InChIKeyNELBUMBMXRUAHX-JGCGQSQUSA-N
XLogP9.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.12
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone (CID 67149590) is 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone is CC(=O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone?
The InChIKey is NELBUMBMXRUAHX-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30ClNOS/c1-22(35)30-8-3-2-6-25(30)14-18-32(36-21-24-9-10-24)27-7-4-5-23(19-27)11-16-29-17-13-26-12-15-28(33)20-31(26)34-29/h2-8,11-13,15-17,19-20,24,32H,9-10,14,18,21H2,1H3/t32-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone?
1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone has a molecular weight of 512.12 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]ethanone is sourced from PubChem (CID 67149590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).