2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid

C18H10ClN3O3S2 — CID 67052275

IUPAC2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc2nsnc12
InChIInChI=1S/C18H10ClN3O3S2/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)20-16(23)11-2-1-3-13-15(11)22-27-21-13/h1-8H,(H,20,23)(H,24,25)
InChIKeyYAJCHEXJTQXBHJ-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.02
Rot. Bonds4

About 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid

2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 67052275) has the molecular formula C18H10ClN3O3S2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID67052275
Molecular FormulaC18H10ClN3O3S2
Molecular Weight415.88 g/mol
Exact Mass414.99
IUPAC Name2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc2nsnc12
InChIInChI=1S/C18H10ClN3O3S2/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)20-16(23)11-2-1-3-13-15(11)22-27-21-13/h1-8H,(H,20,23)(H,24,25)
InChIKeyYAJCHEXJTQXBHJ-UHFFFAOYSA-N
XLogP5.02
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58295516
2-[(2-chlorobenzoyl)amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 2323012

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 67052275) is 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is YAJCHEXJTQXBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O3S2/c19-10-6-4-9(5-7-10)12-8-26-17(14(12)18(24)25)20-16(23)11-2-1-3-13-15(11)22-27-21-13/h1-8H,(H,20,23)(H,24,25).
What are the key properties of 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 415.88 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 67052275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).