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

C39H43ClN2O2S — CID 24822997

IUPAC2-[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
SMILESCC1(C)COC(CC2(CS[C@H](CCc3ccccc3C(C)(C)O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)CC2)=N1
InChIInChI=1S/C39H43ClN2O2S/c1-37(2)25-44-36(42-37)24-39(20-21-39)26-45-35(19-15-28-9-5-6-11-33(28)38(3,4)43)30-10-7-8-27(22-30)12-17-32-18-14-29-13-16-31(40)23-34(29)41-32/h5-14,16-18,22-23,35,43H,15,19-21,24-26H2,1-4H3/b17-12+/t35-/m1/s1
InChIKeyGWZPGIGRGBXVBC-HHUBTXSTSA-N
MW639.31 g/mol
LogP10.07
Rot. Bonds12

About 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

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 (PubChem CID 24822997) has the molecular formula C39H43ClN2O2S and a molecular weight of 639.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID24822997
Molecular FormulaC39H43ClN2O2S
Molecular Weight639.31 g/mol
Exact Mass638.27
IUPAC Name2-[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
SMILESCC1(C)COC(CC2(CS[C@H](CCc3ccccc3C(C)(C)O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)CC2)=N1
InChIInChI=1S/C39H43ClN2O2S/c1-37(2)25-44-36(42-37)24-39(20-21-39)26-45-35(19-15-28-9-5-6-11-33(28)38(3,4)43)30-10-7-8-27(22-30)12-17-32-18-14-29-13-16-31(40)23-34(29)41-32/h5-14,16-18,22-23,35,43H,15,19-21,24-26H2,1-4H3/b17-12+/t35-/m1/s1
InChIKeyGWZPGIGRGBXVBC-HHUBTXSTSA-N
XLogP10.07
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.31
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COC(CC2(CS[C@H](CCc3ccccc3C(C)(C)O)c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)CC2)=N1.
What is the InChIKey of 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?
The InChIKey is GWZPGIGRGBXVBC-HHUBTXSTSA-N. The full InChI is InChI=1S/C39H43ClN2O2S/c1-37(2)25-44-36(42-37)24-39(20-21-39)26-45-35(19-15-28-9-5-6-11-33(28)38(3,4)43)30-10-7-8-27(22-30)12-17-32-18-14-29-13-16-31(40)23-34(29)41-32/h5-14,16-18,22-23,35,43H,15,19-21,24-26H2,1-4H3/b17-12+/t35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.31 g/mol, XLogP of 10.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24822997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).