2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid

C21H10Cl2N2O4S — CID 59536002

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
SMILES[C-]#[N+]c1c(Cl)ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)c1Cl
InChIInChI=1S/C21H10Cl2N2O4S/c1-24-18-13(22)7-6-11(17(18)23)12-9-30-20(16(12)21(27)28)25-19(26)15-8-10-4-2-3-5-14(10)29-15/h2-9H,(H,25,26)(H,27,28)
InChIKeyKIDFUZIERYFSOM-UHFFFAOYSA-N
MW457.29 g/mol
LogP6.97
Rot. Bonds4

About 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid (PubChem CID 59536002) has the molecular formula C21H10Cl2N2O4S and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
PubChem CID59536002
Molecular FormulaC21H10Cl2N2O4S
Molecular Weight457.29 g/mol
Exact Mass455.97
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid
SMILES[C-]#[N+]c1c(Cl)ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)c1Cl
InChIInChI=1S/C21H10Cl2N2O4S/c1-24-18-13(22)7-6-11(17(18)23)12-9-30-20(16(12)21(27)28)25-19(26)15-8-10-4-2-3-5-14(10)29-15/h2-9H,(H,25,26)(H,27,28)
InChIKeyKIDFUZIERYFSOM-UHFFFAOYSA-N
XLogP6.97
TPSA83.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid 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-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
CID 143950022
2-(1-benzofuran-2-carbonylamino)-4-(7-methoxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 58295563
2-(1-benzofuran-2-carbonylamino)-4-[(E)-2-(4-fluorophenyl)ethenyl]thiophene-3-carboxylic acid
CID 67204532
2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]-4-(7-hydroxy-1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 59536011
4-(1-benzofuran-2-carbonylamino)-2-(1-benzofuran-2-carbonyloxy)thiophene-3-carboxylic acid
CID 58191467
N-(3-amino-4-chlorophenyl)-1-benzofuran-2-carboxamide
CID 24708217
3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid
CID 17296766
N-benzhydryl-1-benzofuran-2-carboxamide
CID 880613
N-[4-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 17117653

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid (CID 59536002) is 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid is [C-]#[N+]c1c(Cl)ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)c1Cl.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid?
The InChIKey is KIDFUZIERYFSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2N2O4S/c1-24-18-13(22)7-6-11(17(18)23)12-9-30-20(16(12)21(27)28)25-19(26)15-8-10-4-2-3-5-14(10)29-15/h2-9H,(H,25,26)(H,27,28).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid has a molecular weight of 457.29 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-(2,4-dichloro-3-isocyanophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59536002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).