4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide

C21H19FN4O3S — CID 55881115

IUPAC4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(OCCn3cncn3)c2)sc2cccc(F)c12
InChIInChI=1S/C21H19FN4O3S/c1-28-11-16-19-17(22)6-3-7-18(19)30-20(16)21(27)25-14-4-2-5-15(10-14)29-9-8-26-13-23-12-24-26/h2-7,10,12-13H,8-9,11H2,1H3,(H,25,27)
InChIKeyRWTRKGGATITOBP-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.11
Rot. Bonds8

About 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55881115) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55881115
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cccc(OCCn3cncn3)c2)sc2cccc(F)c12
InChIInChI=1S/C21H19FN4O3S/c1-28-11-16-19-17(22)6-3-7-18(19)30-20(16)21(27)25-14-4-2-5-15(10-14)29-9-8-26-13-23-12-24-26/h2-7,10,12-13H,8-9,11H2,1H3,(H,25,27)
InChIKeyRWTRKGGATITOBP-UHFFFAOYSA-N
XLogP4.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide (CID 55881115) is 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cccc(OCCn3cncn3)c2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RWTRKGGATITOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-28-11-16-19-17(22)6-3-7-18(19)30-20(16)21(27)25-14-4-2-5-15(10-14)29-9-8-26-13-23-12-24-26/h2-7,10,12-13H,8-9,11H2,1H3,(H,25,27).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55881115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).