5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one

C28H30ClNO2S2 — CID 59383843

IUPAC5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
SMILESCSCC1(CCCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)CCC(=O)N1
InChIInChI=1S/C28H30ClNO2S2/c1-33-20-28(16-14-27(31)30-28)15-6-9-22-12-13-25(18-26(22)29)34-24-11-5-10-23(17-24)32-19-21-7-3-2-4-8-21/h2-5,7-8,10-13,17-18H,6,9,14-16,19-20H2,1H3,(H,30,31)
InChIKeyZQUCUPRYZYKKAA-UHFFFAOYSA-N
MW512.14 g/mol
LogP7.40
Rot. Bonds11

About 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one

5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one (PubChem CID 59383843) has the molecular formula C28H30ClNO2S2 and a molecular weight of 512.14 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
PubChem CID59383843
Molecular FormulaC28H30ClNO2S2
Molecular Weight512.14 g/mol
Exact Mass511.14
IUPAC Name5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one
SMILESCSCC1(CCCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)CCC(=O)N1
InChIInChI=1S/C28H30ClNO2S2/c1-33-20-28(16-14-27(31)30-28)15-6-9-22-12-13-25(18-26(22)29)34-24-11-5-10-23(17-24)32-19-21-7-3-2-4-8-21/h2-5,7-8,10-13,17-18H,6,9,14-16,19-20H2,1H3,(H,30,31)
InChIKeyZQUCUPRYZYKKAA-UHFFFAOYSA-N
XLogP7.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.14
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-4-ethyl-1,3-oxazolidin-2-one
CID 59383841
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methyl-1-phosphorosooxypentan-2-amine;hydrate
CID 161057926
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
1-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylbutan-1-ol
CID 141165630
(E)-3-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]pent-2-en-1-ol;hydrochloride
CID 23078219
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
2-[4-(3-phenylmethoxyphenyl)sulfanylphenyl]acetyl chloride
CID 87260314
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1-diethoxyphosphorylhex-1-en-3-amine;hydrochloride
CID 131727194
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
[(E)-3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhex-1-enyl]phosphonic acid
CID 23094189

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one (CID 59383843) is 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one is CSCC1(CCCc2ccc(Sc3cccc(OCc4ccccc4)c3)cc2Cl)CCC(=O)N1.
What is the InChIKey of 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZQUCUPRYZYKKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO2S2/c1-33-20-28(16-14-27(31)30-28)15-6-9-22-12-13-25(18-26(22)29)34-24-11-5-10-23(17-24)32-19-21-7-3-2-4-8-21/h2-5,7-8,10-13,17-18H,6,9,14-16,19-20H2,1H3,(H,30,31).
What are the key properties of 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one?
5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one has a molecular weight of 512.14 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-5-(methylsulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 59383843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).