2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid

C16H16FNO4S — CID 119215417

IUPAC2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3cc(F)ccc3s2)CCOCC1
InChIInChI=1S/C16H16FNO4S/c17-11-1-2-12-10(7-11)8-13(23-12)15(21)18-16(9-14(19)20)3-5-22-6-4-16/h1-2,7-8H,3-6,9H2,(H,18,21)(H,19,20)
InChIKeyRMEGXTNCOPJGEN-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.79
Rot. Bonds4

About 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid

2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid (PubChem CID 119215417) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
PubChem CID119215417
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc3cc(F)ccc3s2)CCOCC1
InChIInChI=1S/C16H16FNO4S/c17-11-1-2-12-10(7-11)8-13(23-12)15(21)18-16(9-14(19)20)3-5-22-6-4-16/h1-2,7-8H,3-6,9H2,(H,18,21)(H,19,20)
InChIKeyRMEGXTNCOPJGEN-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-benzothiophene-2-carbonylamino)cyclopentyl]acetic acid
CID 64673369
5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide
CID 106296661
1-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81157858
5-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 103849224
2-[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)oxan-4-yl]acetic acid
CID 119214606
2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215542
2-[4-[(3-phenyl-1,2-thiazole-5-carbonyl)amino]oxan-4-yl]acetic acid
CID 138033265
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[1-[(2,4-difluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848237
5-amino-N-[1-(hydroxymethyl)cyclopentyl]-1-benzothiophene-2-carboxamide
CID 62522722
2-[1-(thieno[3,2-b]thiophene-5-carbonylamino)cyclohexyl]acetic acid
CID 80722552

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid (CID 119215417) is 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2cc3cc(F)ccc3s2)CCOCC1.
What is the InChIKey of 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid?
The InChIKey is RMEGXTNCOPJGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c17-11-1-2-12-10(7-11)8-13(23-12)15(21)18-16(9-14(19)20)3-5-22-6-4-16/h1-2,7-8H,3-6,9H2,(H,18,21)(H,19,20).
What are the key properties of 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid?
2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid has a molecular weight of 337.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).