2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid

C15H13FN4O4S — CID 167906936

IUPAC2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid
SMILESCOCc1c(C(=O)Nc2ncn(CC(=O)O)n2)sc2cccc(F)c12
InChIInChI=1S/C15H13FN4O4S/c1-24-6-8-12-9(16)3-2-4-10(12)25-13(8)14(23)18-15-17-7-20(19-15)5-11(21)22/h2-4,7H,5-6H2,1H3,(H,21,22)(H,18,19,23)
InChIKeySWQFCMTWWWYAFE-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.12
Rot. Bonds6

About 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid

2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 167906936) has the molecular formula C15H13FN4O4S and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid
PubChem CID167906936
Molecular FormulaC15H13FN4O4S
Molecular Weight364.36 g/mol
Exact Mass364.06
IUPAC Name2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid
SMILESCOCc1c(C(=O)Nc2ncn(CC(=O)O)n2)sc2cccc(F)c12
InChIInChI=1S/C15H13FN4O4S/c1-24-6-8-12-9(16)3-2-4-10(12)25-13(8)14(23)18-15-17-7-20(19-15)5-11(21)22/h2-4,7H,5-6H2,1H3,(H,21,22)(H,18,19,23)
InChIKeySWQFCMTWWWYAFE-UHFFFAOYSA-N
XLogP2.12
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid (CID 167906936) is 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid is COCc1c(C(=O)Nc2ncn(CC(=O)O)n2)sc2cccc(F)c12.
What is the InChIKey of 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is SWQFCMTWWWYAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O4S/c1-24-6-8-12-9(16)3-2-4-10(12)25-13(8)14(23)18-15-17-7-20(19-15)5-11(21)22/h2-4,7H,5-6H2,1H3,(H,21,22)(H,18,19,23).
What are the key properties of 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid?
2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 364.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 167906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).