2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid

C17H11ClN2O3S2 — CID 1305405

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClN2O3S2/c18-13-10-6-2-4-8-12(10)25-14(13)15(21)20-17(24)19-11-7-3-1-5-9(11)16(22)23/h1-8H,(H,22,23)(H2,19,20,21,24)
InChIKeyGSLFEOPNVXJHNJ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.38
Rot. Bonds3

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid (PubChem CID 1305405) has the molecular formula C17H11ClN2O3S2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid
PubChem CID1305405
Molecular FormulaC17H11ClN2O3S2
Molecular Weight390.87 g/mol
Exact Mass389.99
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClN2O3S2/c18-13-10-6-2-4-8-12(10)25-14(13)15(21)20-17(24)19-11-7-3-1-5-9(11)16(22)23/h1-8H,(H,22,23)(H2,19,20,21,24)
InChIKeyGSLFEOPNVXJHNJ-UHFFFAOYSA-N
XLogP4.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid 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 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid (CID 1305405) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid is O=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid?
The InChIKey is GSLFEOPNVXJHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S2/c18-13-10-6-2-4-8-12(10)25-14(13)15(21)20-17(24)19-11-7-3-1-5-9(11)16(22)23/h1-8H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid has a molecular weight of 390.87 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1305405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).