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

C16H17FN4O2S — CID 71938410

IUPAC4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC(C)c2nncn2C)sc2cccc(F)c12
InChIInChI=1S/C16H17FN4O2S/c1-9(15-20-18-8-21(15)2)19-16(22)14-10(7-23-3)13-11(17)5-4-6-12(13)24-14/h4-6,8-9H,7H2,1-3H3,(H,19,22)
InChIKeyTXGHURQUPNUKDC-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.81
Rot. Bonds5

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

4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 71938410) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID71938410
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC(C)c2nncn2C)sc2cccc(F)c12
InChIInChI=1S/C16H17FN4O2S/c1-9(15-20-18-8-21(15)2)19-16(22)14-10(7-23-3)13-11(17)5-4-6-12(13)24-14/h4-6,8-9H,7H2,1-3H3,(H,19,22)
InChIKeyTXGHURQUPNUKDC-UHFFFAOYSA-N
XLogP2.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 71938410) is 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC(C)c2nncn2C)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is TXGHURQUPNUKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-9(15-20-18-8-21(15)2)19-16(22)14-10(7-23-3)13-11(17)5-4-6-12(13)24-14/h4-6,8-9H,7H2,1-3H3,(H,19,22).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71938410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).