2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid

C19H12N4O3S2 — CID 123933657

IUPAC2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
SMILESN#Cc1ccc(-c2scc(NC(=O)c3ccc4c(c3)NNS4)c2C(=O)O)cc1
InChIInChI=1S/C19H12N4O3S2/c20-8-10-1-3-11(4-2-10)17-16(19(25)26)14(9-27-17)21-18(24)12-5-6-15-13(7-12)22-23-28-15/h1-7,9,22-23H,(H,21,24)(H,25,26)
InChIKeyBLXZDEDBMXTNPF-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.17
Rot. Bonds4

About 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid

2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 123933657) has the molecular formula C19H12N4O3S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
PubChem CID123933657
Molecular FormulaC19H12N4O3S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
SMILESN#Cc1ccc(-c2scc(NC(=O)c3ccc4c(c3)NNS4)c2C(=O)O)cc1
InChIInChI=1S/C19H12N4O3S2/c20-8-10-1-3-11(4-2-10)17-16(19(25)26)14(9-27-17)21-18(24)12-5-6-15-13(7-12)22-23-28-15/h1-7,9,22-23H,(H,21,24)(H,25,26)
InChIKeyBLXZDEDBMXTNPF-UHFFFAOYSA-N
XLogP4.17
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorobenzoyl)amino]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 67052333
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191184
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191562
2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191464
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
2-(3-chlorophenyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 67052318
2-chloro-6-[(4-cyanobenzoyl)amino]benzoic acid
CID 63723423
2-[(4-cyanobenzoyl)amino]-6-fluorobenzoic acid
CID 43442938
2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250443
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid (CID 123933657) is 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid is N#Cc1ccc(-c2scc(NC(=O)c3ccc4c(c3)NNS4)c2C(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is BLXZDEDBMXTNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S2/c20-8-10-1-3-11(4-2-10)17-16(19(25)26)14(9-27-17)21-18(24)12-5-6-15-13(7-12)22-23-28-15/h1-7,9,22-23H,(H,21,24)(H,25,26).
What are the key properties of 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid?
2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 123933657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).