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

C18H12ClN2O3S2- — CID 6980098

IUPAC3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
SMILESCc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)[O-]
InChIInChI=1S/C18H13ClN2O3S2/c1-9-10(17(23)24)6-4-7-12(9)20-18(25)21-16(22)15-14(19)11-5-2-3-8-13(11)26-15/h2-8H,1H3,(H,23,24)(H2,20,21,22,25)/p-1
InChIKeyZPALKBJEBGHQFM-UHFFFAOYSA-M
MW403.89 g/mol
LogP3.35
Rot. Bonds3

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

3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate (PubChem CID 6980098) has the molecular formula C18H12ClN2O3S2- and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
PubChem CID6980098
Molecular FormulaC18H12ClN2O3S2-
Molecular Weight403.89 g/mol
Exact Mass403.00
IUPAC Name3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
SMILESCc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)[O-]
InChIInChI=1S/C18H13ClN2O3S2/c1-9-10(17(23)24)6-4-7-12(9)20-18(25)21-16(22)15-14(19)11-5-2-3-8-13(11)26-15/h2-8H,1H3,(H,23,24)(H2,20,21,22,25)/p-1
InChIKeyZPALKBJEBGHQFM-UHFFFAOYSA-M
XLogP3.35
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
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
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
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
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate?
The IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate (CID 6980098) is 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate is Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)[O-].
What is the InChIKey of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate?
The InChIKey is ZPALKBJEBGHQFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13ClN2O3S2/c1-9-10(17(23)24)6-4-7-12(9)20-18(25)21-16(22)15-14(19)11-5-2-3-8-13(11)26-15/h2-8H,1H3,(H,23,24)(H2,20,21,22,25)/p-1.
What are the key properties of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate?
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate has a molecular weight of 403.89 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 6980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).