4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide

C18H13FN4O2S — CID 30864424

IUPAC4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C18H13FN4O2S/c19-13-7-4-8-14-15(13)12(9-25-11-5-2-1-3-6-11)16(26-14)17(24)22-18-20-10-21-23-18/h1-8,10H,9H2,(H2,20,21,22,23,24)
InChIKeyBLZUWQCIXHSQIP-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.99
Rot. Bonds5

About 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide

4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 30864424) has the molecular formula C18H13FN4O2S and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID30864424
Molecular FormulaC18H13FN4O2S
Molecular Weight368.39 g/mol
Exact Mass368.07
IUPAC Name4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C18H13FN4O2S/c19-13-7-4-8-14-15(13)12(9-25-11-5-2-1-3-6-11)16(26-14)17(24)22-18-20-10-21-23-18/h1-8,10H,9H2,(H2,20,21,22,23,24)
InChIKeyBLZUWQCIXHSQIP-UHFFFAOYSA-N
XLogP3.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide (CID 30864424) is 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1ncn[nH]1)c1sc2cccc(F)c2c1COc1ccccc1.
What is the InChIKey of 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is BLZUWQCIXHSQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2S/c19-13-7-4-8-14-15(13)12(9-25-11-5-2-1-3-6-11)16(26-14)17(24)22-18-20-10-21-23-18/h1-8,10H,9H2,(H2,20,21,22,23,24).
What are the key properties of 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30864424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).