2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid

C25H17FN2O6S — CID 70687505

IUPAC2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid
SMILESCOc1ccc(C(=O)c2cc(NC(=O)c3csc4ccccc34)ccc2NC(=O)C(=O)O)cc1F
InChIInChI=1S/C25H17FN2O6S/c1-34-20-9-6-13(10-18(20)26)22(29)16-11-14(7-8-19(16)28-24(31)25(32)33)27-23(30)17-12-35-21-5-3-2-4-15(17)21/h2-12H,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyZBHLUVJDPRFBGG-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid

2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid (PubChem CID 70687505) has the molecular formula C25H17FN2O6S and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid
PubChem CID70687505
Molecular FormulaC25H17FN2O6S
Molecular Weight492.48 g/mol
Exact Mass492.08
IUPAC Name2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid
SMILESCOc1ccc(C(=O)c2cc(NC(=O)c3csc4ccccc34)ccc2NC(=O)C(=O)O)cc1F
InChIInChI=1S/C25H17FN2O6S/c1-34-20-9-6-13(10-18(20)26)22(29)16-11-14(7-8-19(16)28-24(31)25(32)33)27-23(30)17-12-35-21-5-3-2-4-15(17)21/h2-12H,1H3,(H,27,30)(H,28,31)(H,32,33)
InChIKeyZBHLUVJDPRFBGG-UHFFFAOYSA-N
XLogP4.56
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfonyl-2-methoxyphenyl)-1-benzothiophene-3-carboxamide
CID 3162269
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-1-benzothiophene-3-carboxamide
CID 112836896
N-(2-acetylphenyl)-1-benzothiophene-3-carboxamide
CID 60704804
5-bromo-N-(3-fluoro-4-methoxyphenyl)thiophene-3-carboxamide
CID 43612160
N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide
CID 112805668
1-benzothiophen-3-yl-(5-chloro-2-methoxyphenyl)methanone
CID 43161865
(2,3-difluorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 57322240
N-(3-fluoro-4-methoxyphenyl)-3,5-dihydroxybenzamide
CID 103892052
4-fluoro-N-(3-fluoro-4-methoxyphenyl)-2-hydroxybenzamide
CID 103829787
N-(3-fluoro-4-methoxyphenyl)-2,6-dimethoxybenzamide
CID 110776470
(3-fluoro-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 146005301
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid (CID 70687505) is 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid is COc1ccc(C(=O)c2cc(NC(=O)c3csc4ccccc34)ccc2NC(=O)C(=O)O)cc1F.
What is the InChIKey of 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid?
The InChIKey is ZBHLUVJDPRFBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O6S/c1-34-20-9-6-13(10-18(20)26)22(29)16-11-14(7-8-19(16)28-24(31)25(32)33)27-23(30)17-12-35-21-5-3-2-4-15(17)21/h2-12H,1H3,(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid?
2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid has a molecular weight of 492.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophene-3-carbonylamino)-2-(3-fluoro-4-methoxybenzoyl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 70687505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).