1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

C17H14ClNO3S2 — CID 110555111

IUPAC1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(SCCO)=C(c2cccs2)C1=O
InChIInChI=1S/C17H14ClNO3S2/c1-10-9-11(18)4-5-12(10)19-16(21)14(13-3-2-7-23-13)15(17(19)22)24-8-6-20/h2-5,7,9,20H,6,8H2,1H3
InChIKeyOBJDECCBUXAEDP-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.72
Rot. Bonds5

About 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555111) has the molecular formula C17H14ClNO3S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555111
Molecular FormulaC17H14ClNO3S2
Molecular Weight379.89 g/mol
Exact Mass379.01
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(SCCO)=C(c2cccs2)C1=O
InChIInChI=1S/C17H14ClNO3S2/c1-10-9-11(18)4-5-12(10)19-16(21)14(13-3-2-7-23-13)15(17(19)22)24-8-6-20/h2-5,7,9,20H,6,8H2,1H3
InChIKeyOBJDECCBUXAEDP-UHFFFAOYSA-N
XLogP3.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione 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

1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554156
1-(3,4-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555418
3-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554185
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
1-(3,5-dichlorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554115
3-(2-hydroxyethylsulfanyl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552246
3-(2-hydroxyethylsulfanyl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551943
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552533
3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583116
1-(3-chloro-4-fluorophenyl)-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554524
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555094

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555111) is 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(SCCO)=C(c2cccs2)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OBJDECCBUXAEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S2/c1-10-9-11(18)4-5-12(10)19-16(21)14(13-3-2-7-23-13)15(17(19)22)24-8-6-20/h2-5,7,9,20H,6,8H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 379.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).