2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid

C15H14FNO3S — CID 60827059

IUPAC2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)C2CC2)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO3S/c1-8-13-10(16)3-2-4-11(13)21-14(8)15(20)17(7-12(18)19)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,18,19)
InChIKeyVJWNTLZSNCXODL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.04
Rot. Bonds4

About 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid

2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 60827059) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID60827059
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)C2CC2)sc2cccc(F)c12
InChIInChI=1S/C15H14FNO3S/c1-8-13-10(16)3-2-4-11(13)21-14(8)15(20)17(7-12(18)19)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,18,19)
InChIKeyVJWNTLZSNCXODL-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 60827059) is 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)C2CC2)sc2cccc(F)c12.
What is the InChIKey of 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is VJWNTLZSNCXODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-8-13-10(16)3-2-4-11(13)21-14(8)15(20)17(7-12(18)19)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60827059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).