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

C17H10ClN2O3S2- — CID 7428387

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
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)/p-1
InChIKeyGSLFEOPNVXJHNJ-UHFFFAOYSA-M
MW389.87 g/mol
LogP3.05
Rot. Bonds3

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate (PubChem CID 7428387) has the molecular formula C17H10ClN2O3S2- and a molecular weight of 389.87 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
PubChem CID7428387
Molecular FormulaC17H10ClN2O3S2-
Molecular Weight389.87 g/mol
Exact Mass388.98
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
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)/p-1
InChIKeyGSLFEOPNVXJHNJ-UHFFFAOYSA-M
XLogP3.05
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17150441
N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17149452
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate (CID 7428387) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate is O=C([O-])c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate?
The InChIKey is GSLFEOPNVXJHNJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate?
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate has a molecular weight of 389.87 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 7428387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).