CID 131875440

C35H36ClNNaO3S — CID 131875440

IUPAC—
SMILESCC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na]
InChIInChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/b15-10+;/t32-;/m0./s1
InChIKeyZMFQNQCXWQXCFO-YBGTYPRZSA-N
MW609.19 g/mol
LogP8.57
Rot. Bonds12

About CID 131875440

CID 131875440 (PubChem CID 131875440) has the molecular formula C35H36ClNNaO3S and a molecular weight of 609.19 g/mol.

Molecular Properties

Compound NameCID 131875440
PubChem CID131875440
Molecular FormulaC35H36ClNNaO3S
Molecular Weight609.19 g/mol
Exact Mass608.20
IUPAC Name—
SMILESCC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na]
InChIInChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/b15-10+;/t32-;/m0./s1
InChIKeyZMFQNQCXWQXCFO-YBGTYPRZSA-N
XLogP8.57
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-[3-[[1-(carboxymethyl)cyclopropyl]methylsulfanyl]-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]-2-hydroxypropanoic acid
CID 15428835
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
2-[2-[(3R)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[(1-ethylcyclopropyl)methylsulfanyl]propyl]phenyl]propan-2-ol
CID 123599702
2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(7-iodoquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 67968331
2-[1-[[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;1-[(4-methylphenyl)-phenylmethyl]piperazine
CID 67421818
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 161277466
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

Frequently Asked Questions

What is the IUPAC name of CID 131875440?
The IUPAC name of CID 131875440 (CID 131875440) is not available.
What is the SMILES notation for CID 131875440?
The canonical SMILES for CID 131875440 is CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na].
What is the InChIKey of CID 131875440?
The InChIKey is ZMFQNQCXWQXCFO-YBGTYPRZSA-N. The full InChI is InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/b15-10+;/t32-;/m0./s1.
What are the key properties of CID 131875440?
CID 131875440 has a molecular weight of 609.19 g/mol, XLogP of 8.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131875440 is sourced from PubChem (CID 131875440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).