2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate

C31H31ClNO5S2- — CID 91934683

IUPAC2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate
SMILESCCC(CSC(CCc1ccccc1S(C)(=O)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]
InChIInChI=1S/C31H32ClNO5S2/c1-3-21(31(34)35)20-39-29(16-13-23-7-4-5-10-30(23)40(2,36)37)24-8-6-9-27(17-24)38-19-26-15-12-22-11-14-25(32)18-28(22)33-26/h4-12,14-15,17-18,21,29H,3,13,16,19-20H2,1-2H3,(H,34,35)/p-1
InChIKeyGEOZHTBWXVDYEL-UHFFFAOYSA-M
MW597.18 g/mol
LogP6.05
Rot. Bonds13

About 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate

2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate (PubChem CID 91934683) has the molecular formula C31H31ClNO5S2- and a molecular weight of 597.18 g/mol. Its IUPAC name is 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate.

Molecular Properties

Compound Name2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate
PubChem CID91934683
Molecular FormulaC31H31ClNO5S2-
Molecular Weight597.18 g/mol
Exact Mass596.13
IUPAC Name2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate
SMILESCCC(CSC(CCc1ccccc1S(C)(=O)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]
InChIInChI=1S/C31H32ClNO5S2/c1-3-21(31(34)35)20-39-29(16-13-23-7-4-5-10-30(23)40(2,36)37)24-8-6-9-27(17-24)38-19-26-15-12-22-11-14-25(32)18-28(22)33-26/h4-12,14-15,17-18,21,29H,3,13,16,19-20H2,1-2H3,(H,34,35)/p-1
InChIKeyGEOZHTBWXVDYEL-UHFFFAOYSA-M
XLogP6.05
TPSA96.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate with MolForge

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Related Compounds

sodium 2-[(4-chlorophenyl)methyl]-3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylpropanoate
CID 23698724
(2R)-3-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-methylpropanoate
CID 91934678
3-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-phenylpropyl]sulfanylpropanoate
CID 91934677
2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid
CID 19767766
3-[(1S)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-2-cyclopropylpropanoic acid
CID 22848873
2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid
CID 19767743
2-[(1R)-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
CID 139606593
methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate
CID 10743848
2-[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-(2H-tetrazol-5-yl)ethyl]sulfanylacetamide
CID 70422381
3-[[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-[3-(hydroxymethyl)phenyl]methyl]sulfanyl-N,N-dimethylpropanamide
CID 19767926
disodium bis(3-[(3-carboxyphenyl)sulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]benzoate)
CID 139642614
methyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241371

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate?
The IUPAC name of 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate (CID 91934683) is 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate.
What is the SMILES notation for 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate?
The canonical SMILES for 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate is CCC(CSC(CCc1ccccc1S(C)(=O)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].
What is the InChIKey of 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate?
The InChIKey is GEOZHTBWXVDYEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32ClNO5S2/c1-3-21(31(34)35)20-39-29(16-13-23-7-4-5-10-30(23)40(2,36)37)24-8-6-9-27(17-24)38-19-26-15-12-22-11-14-25(32)18-28(22)33-26/h4-12,14-15,17-18,21,29H,3,13,16,19-20H2,1-2H3,(H,34,35)/p-1.
What are the key properties of 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate?
2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate has a molecular weight of 597.18 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-(2-methylsulfonylphenyl)propyl]sulfanylmethyl]butanoate is sourced from PubChem (CID 91934683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).