5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene

C19H15ClNO4S2- — CID 118213660

IUPAC5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1-c1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C19H16ClNO4S2/c1-2-25-19(22)18-16(12-5-9-15(10-6-12)21-27(23)24)11-17(26-18)13-3-7-14(20)8-4-13/h3-11,21H,2H2,1H3,(H,23,24)/p-1
InChIKeyCHJGLOWGQURPCH-UHFFFAOYSA-M
MW420.92 g/mol
LogP5.12
Rot. Bonds6

About 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene

5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene (PubChem CID 118213660) has the molecular formula C19H15ClNO4S2- and a molecular weight of 420.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene
PubChem CID118213660
Molecular FormulaC19H15ClNO4S2-
Molecular Weight420.92 g/mol
Exact Mass420.01
IUPAC Name5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1-c1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C19H16ClNO4S2/c1-2-25-19(22)18-16(12-5-9-15(10-6-12)21-27(23)24)11-17(26-18)13-3-7-14(20)8-4-13/h3-11,21H,2H2,1H3,(H,23,24)/p-1
InChIKeyCHJGLOWGQURPCH-UHFFFAOYSA-M
XLogP5.12
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene?
The IUPAC name of 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene (CID 118213660) is 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene.
What is the SMILES notation for 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene?
The canonical SMILES for 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1-c1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene?
The InChIKey is CHJGLOWGQURPCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16ClNO4S2/c1-2-25-19(22)18-16(12-5-9-15(10-6-12)21-27(23)24)11-17(26-18)13-3-7-14(20)8-4-13/h3-11,21H,2H2,1H3,(H,23,24)/p-1.
What are the key properties of 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene?
5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene has a molecular weight of 420.92 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-ethoxycarbonyl-3-[4-(sulfinatoamino)phenyl]thiophene is sourced from PubChem (CID 118213660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).