2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol

C35H38ClNOS — CID 123599702

IUPAC2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol
SMILESCCC1(CS[C@H](CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
InChIInChI=1S/C35H38ClNOS/c1-4-35(20-21-35)24-39-33(19-15-26-9-5-6-11-31(26)34(2,3)38)28-10-7-8-25(22-28)12-17-30-18-14-27-13-16-29(36)23-32(27)37-30/h5-14,16-18,22-23,33,38H,4,15,19-21,24H2,1-3H3/t33-/m1/s1
InChIKeyZXKFSFWTEDOSNT-MGBGTMOVSA-N
MW556.22 g/mol
LogP9.88
Rot. Bonds11

About 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol

2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol (PubChem CID 123599702) has the molecular formula C35H38ClNOS and a molecular weight of 556.22 g/mol. Its IUPAC name is 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol
PubChem CID123599702
Molecular FormulaC35H38ClNOS
Molecular Weight556.22 g/mol
Exact Mass555.24
IUPAC Name2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol
SMILESCCC1(CS[C@H](CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1
InChIInChI=1S/C35H38ClNOS/c1-4-35(20-21-35)24-39-33(19-15-26-9-5-6-11-31(26)34(2,3)38)28-10-7-8-25(22-28)12-17-30-18-14-27-13-16-29(36)23-32(27)37-30/h5-14,16-18,22-23,33,38H,4,15,19-21,24H2,1-3H3/t33-/m1/s1
InChIKeyZXKFSFWTEDOSNT-MGBGTMOVSA-N
XLogP9.88
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.22
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetaldehyde
CID 89390210
CID 131875440
CID 131875440
2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;hydrochloride
CID 73323210
lithium;2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;hydride
CID 175159787
sodium 2-[1-[[(1R)-1-[3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
CID 58140270
sodium;2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;hydrate
CID 67616290
butan-1-amine;2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 66738526
2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[[1-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]cyclopropyl]methylsulfanyl]propyl]phenyl]propan-2-ol
CID 24822997
bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid
CID 25256723
(2R)-2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]propanoic acid
CID 67449758
2-[2-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
CID 15428835
sodium;2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(cyclopropylmethylsulfanyl)propyl]phenyl]propan-2-ol;hydride
CID 173169745

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol (CID 123599702) is 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol is CCC1(CS[C@H](CCc2ccccc2C(C)(C)O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)CC1.
What is the InChIKey of 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol?
The InChIKey is ZXKFSFWTEDOSNT-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H38ClNOS/c1-4-35(20-21-35)24-39-33(19-15-26-9-5-6-11-31(26)34(2,3)38)28-10-7-8-25(22-28)12-17-30-18-14-27-13-16-29(36)23-32(27)37-30/h5-14,16-18,22-23,33,38H,4,15,19-21,24H2,1-3H3/t33-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol?
2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol has a molecular weight of 556.22 g/mol, XLogP of 9.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol is sourced from PubChem (CID 123599702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).