1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid

C14H12FNO3S — CID 81157858

IUPAC1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H12FNO3S/c15-9-2-3-10-8(6-9)7-11(20-10)12(17)16-14(13(18)19)4-1-5-14/h2-3,6-7H,1,4-5H2,(H,16,17)(H,18,19)
InChIKeyRIOYXSXGIVKWLY-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.78
Rot. Bonds3

About 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid

1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81157858) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81157858
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H12FNO3S/c15-9-2-3-10-8(6-9)7-11(20-10)12(17)16-14(13(18)19)4-1-5-14/h2-3,6-7H,1,4-5H2,(H,16,17)(H,18,19)
InChIKeyRIOYXSXGIVKWLY-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215417
N-(3,3-dimethylcyclopentyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 114550317
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545
2-cyclobutyl-1-(5-fluoro-1-benzothiophen-2-yl)ethanone
CID 105102770
1-[(2-amino-5-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61158524
1-[(2,4-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24708713
1-(thieno[3,2-b]thiophene-5-carbonylamino)cyclopropane-1-carboxylic acid
CID 80734365
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
1-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013377
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
5-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 103849224
N-(3-acetamido-4-methoxyphenyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 35348384

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 81157858) is 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is RIOYXSXGIVKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-9-2-3-10-8(6-9)7-11(20-10)12(17)16-14(13(18)19)4-1-5-14/h2-3,6-7H,1,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81157858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).