2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid

C14H12FNO3S — CID 60825962

IUPAC2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2cc(F)ccc2s1)C1CC1
InChIInChI=1S/C14H12FNO3S/c15-9-1-4-11-8(5-9)6-12(20-11)14(19)16(7-13(17)18)10-2-3-10/h1,4-6,10H,2-3,7H2,(H,17,18)
InChIKeyJMQAXNWJGOMMPJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.73
Rot. Bonds4

About 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 60825962) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID60825962
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc2cc(F)ccc2s1)C1CC1
InChIInChI=1S/C14H12FNO3S/c15-9-1-4-11-8(5-9)6-12(20-11)14(19)16(7-13(17)18)10-2-3-10/h1,4-6,10H,2-3,7H2,(H,17,18)
InChIKeyJMQAXNWJGOMMPJ-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 60825962) is 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid is O=C(O)CN(C(=O)c1cc2cc(F)ccc2s1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is JMQAXNWJGOMMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-9-1-4-11-8(5-9)6-12(20-11)14(19)16(7-13(17)18)10-2-3-10/h1,4-6,10H,2-3,7H2,(H,17,18).
What are the key properties of 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60825962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).