2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid

C35H34ClNO2S — CID 90903055

About 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 90903055) has the molecular formula C35H34ClNO2S and a molecular weight of 568.18 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 90903055
• Molecular Formula: C35H34ClNO2S
• Molecular Weight: 568.18 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CC=Cc1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C35H34ClNO2S/c1-2-6-26-8-3-4-9-27(26)14-18-33(40-24-35(19-20-35)23-34(38)39)29-10-5-7-25(21-29)11-16-31-17-13-28-12-15-30(36)22-32(28)37-31/h2-13,15-17,21-22,33H,14,18-20,23-24H2,1H3,(H,38,39)/t33-/m1/s1
• InChIKey: OKCFNAKZRLANEI-MGBGTMOVSA-N
• XLogP: 9.75
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.18
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 90903055) is 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC=Cc1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is OKCFNAKZRLANEI-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H34ClNO2S/c1-2-6-26-8-3-4-9-27(26)14-18-33(40-24-35(19-20-35)23-34(38)39)29-10-5-7-25(21-29)11-16-31-17-13-28-12-15-30(36)22-32(28)37-31/h2-13,15-17,21-22,33H,14,18-20,23-24H2,1H3,(H,38,39)/t33-/m1/s1.

What are the key properties of 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid?

2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 568.18 g/mol, XLogP of 9.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-prop-1-enylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 90903055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).