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

C18H13ClN2O3S2 — CID 1314327

IUPAC3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid
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)
InChIKeyZPALKBJEBGHQFM-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.69
Rot. Bonds3

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

3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid (PubChem CID 1314327) has the molecular formula C18H13ClN2O3S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid
PubChem CID1314327
Molecular FormulaC18H13ClN2O3S2
Molecular Weight404.90 g/mol
Exact Mass404.01
IUPAC Name3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid
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)
InChIKeyZPALKBJEBGHQFM-UHFFFAOYSA-N
XLogP4.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[({[(3-Chloro-1-benzothien-2-yl)carbonyl]amino}carbonothioyl)amino]benzoic acid
CID 1305405
3-{[({[(4-Chlorophenyl)thio]acetyl}amino)carbonothioyl]amino}-2-methylbenzoic acid
CID 1329021
3-chloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4474562
3-[[2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]benzoyl]amino]benzoic acid
CID 44296270
2-[({[(3-Chloro-1-benzothien-2-yl)carbonyl]amino}carbothioyl)amino]-5-methylbenzoic acid
CID 1032660
4-[(3-Tert-butylphenyl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 155553845
5-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoic acid
CID 89823778
2-(1-Benzothiophene-2-carbonylamino)-6-methylbenzoic acid
CID 2812517
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-[(E)-3-phenylprop-1-enyl]benzoic acid
CID 155545617
3-[(3-Chloro-6-fluorobenzo[b]thiophen-2-yl)carbonylamino]-4-methylbenzoic acid
CID 5002017
3-[(3-Chloro-6-fluorobenzo[b]thiophen-2-yl)carbonylamino]benzoic acid
CID 17285279
2-[(3-Chlorobenzo[b]thiophen-2-yl)carbonylamino]benzoic acid
CID 678244

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid (CID 1314327) is 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid is Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is ZPALKBJEBGHQFM-UHFFFAOYSA-N. 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).
What are the key properties of 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid?
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 404.90 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 1314327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).