2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid

C19H11FN2O4S — CID 70239663

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C19H11FN2O4S/c20-12-6-2-1-5-10(12)11-9-27-18(15(11)19(24)25)22-16(23)17-21-13-7-3-4-8-14(13)26-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyAKJGBYIFSLQTED-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.65
Rot. Bonds4

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid (PubChem CID 70239663) has the molecular formula C19H11FN2O4S and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
PubChem CID70239663
Molecular FormulaC19H11FN2O4S
Molecular Weight382.37 g/mol
Exact Mass382.04
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccccc2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C19H11FN2O4S/c20-12-6-2-1-5-10(12)11-9-27-18(15(11)19(24)25)22-16(23)17-21-13-7-3-4-8-14(13)26-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyAKJGBYIFSLQTED-UHFFFAOYSA-N
XLogP4.65
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane
CID 143954464
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
CID 53380210
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 91116195
2-(1-benzofuran-2-carbonylamino)-4-(4-chloro-3,5-difluorophenyl)thiophene-3-carboxylic acid
CID 59536052
4-(4-bromo-2,3-difluorophenyl)-2-(7,8-dihydro-6H-cyclohepta[d][1,3]oxazole-2-carbonylamino)thiophene-3-carboxylic acid
CID 143954380
2-[(5,6-difluoro-1,3-benzoxazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2,3-difluoro-4-methylphenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 87307939
2-(1-benzofuran-2-carbonylamino)-4-phenylthiophene-3-carboxylic acid
CID 2360560
4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004
4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
CID 89458409
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-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid (CID 70239663) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccccc2F)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is AKJGBYIFSLQTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O4S/c20-12-6-2-1-5-10(12)11-9-27-18(15(11)19(24)25)22-16(23)17-21-13-7-3-4-8-14(13)26-17/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 382.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 70239663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).