2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid

C23H26O4S — CID 57058413

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid
SMILESCOc1ccc(SC2=C(C(=O)O)CCC2CCCc2ccccc2)cc1OC
InChIInChI=1S/C23H26O4S/c1-26-20-14-12-18(15-21(20)27-2)28-22-17(11-13-19(22)23(24)25)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,14-15,17H,6,9-11,13H2,1-2H3,(H,24,25)
InChIKeyGTTZWBWACKKUEY-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.57
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid

2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid (PubChem CID 57058413) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid
PubChem CID57058413
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid
SMILESCOc1ccc(SC2=C(C(=O)O)CCC2CCCc2ccccc2)cc1OC
InChIInChI=1S/C23H26O4S/c1-26-20-14-12-18(15-21(20)27-2)28-22-17(11-13-19(22)23(24)25)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,14-15,17H,6,9-11,13H2,1-2H3,(H,24,25)
InChIKeyGTTZWBWACKKUEY-UHFFFAOYSA-N
XLogP5.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
(2R,3S)-3-(3,4-dimethoxyphenyl)sulfanyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 57151533
3-(3-cyclopentyloxy-4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 18363145
tert-butyl 3-(3,4-dimethoxyphenyl)sulfanyl-7-phenylheptanoate
CID 10670305
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 45222340
4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylic acid
CID 19096180
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
CID 69490048
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92675556

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid (CID 57058413) is 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid is COc1ccc(SC2=C(C(=O)O)CCC2CCCc2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid?
The InChIKey is GTTZWBWACKKUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S/c1-26-20-14-12-18(15-21(20)27-2)28-22-17(11-13-19(22)23(24)25)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,14-15,17H,6,9-11,13H2,1-2H3,(H,24,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid?
2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid has a molecular weight of 398.52 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-3-(3-phenylpropyl)cyclopentene-1-carboxylic acid is sourced from PubChem (CID 57058413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).