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

C20H13FN2O4S — CID 58295584

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H13FN2O4S/c1-10-6-7-11(13(21)8-10)12-9-28-19(16(12)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyMHJWGHPULKXBKX-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.95
Rot. Bonds4

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

2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 58295584) has the molecular formula C20H13FN2O4S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID58295584
Molecular FormulaC20H13FN2O4S
Molecular Weight396.40 g/mol
Exact Mass396.06
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H13FN2O4S/c1-10-6-7-11(13(21)8-10)12-9-28-19(16(12)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyMHJWGHPULKXBKX-UHFFFAOYSA-N
XLogP4.95
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.95
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-fluorophenyl)thiophene-3-carboxylic acid
CID 70239663
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 91116195
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-methyl-3-nitrophenyl)thiophene-3-carboxylic acid
CID 53380210
2-(1,3-benzoxazole-2-carbonylamino)-4-[(2,5-difluorophenyl)methyl]thiophene-3-carboxylic acid;chloromethane;ethane
CID 143954464
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
4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 159243303
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
2-(1-benzofuran-2-carbonylamino)-4-(3,4-dichloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 59535990
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-methylphenyl)thiophene-3-carboxylic acid
CID 58295540
2-(1,3-benzoxazole-2-carbonylamino)-4-(3-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;2-(1,3-benzoxazole-2-carbonylamino)-4-(2,3,4-trifluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-2-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-isocyanophenyl)thiophene-3-carboxylic acid;2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-(4-chloro-3-methoxyphenyl)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 161247084
2-(1-benzofuran-2-carbonylamino)-4-(2,6-difluoro-3-pyridinyl)thiophene-3-carboxylic acid;ethane;N-methylethanimidoyl fluoride
CID 143950022
2-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 58295458

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 58295584) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)c1.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is MHJWGHPULKXBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O4S/c1-10-6-7-11(13(21)8-10)12-9-28-19(16(12)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 4.95, 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-fluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).