1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

C17H14ClNO3S2 — CID 110552533

IUPAC1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C17H14ClNO3S2/c18-12-5-2-1-4-11(12)10-19-16(21)14(13-6-3-8-23-13)15(17(19)22)24-9-7-20/h1-6,8,20H,7,9-10H2
InChIKeySMLRKULSNRWAMI-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.41
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione

1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552533) has the molecular formula C17H14ClNO3S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552533
Molecular FormulaC17H14ClNO3S2
Molecular Weight379.89 g/mol
Exact Mass379.01
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2cccs2)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C17H14ClNO3S2/c18-12-5-2-1-4-11(12)10-19-16(21)14(13-6-3-8-23-13)15(17(19)22)24-9-7-20/h1-6,8,20H,7,9-10H2
InChIKeySMLRKULSNRWAMI-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552533) is 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(SCCO)=C(c2cccs2)C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SMLRKULSNRWAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S2/c18-12-5-2-1-4-11(12)10-19-16(21)14(13-6-3-8-23-13)15(17(19)22)24-9-7-20/h1-6,8,20H,7,9-10H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 379.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).