4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide

C19H23FN4OS2 — CID 55391178

IUPAC4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc3c(F)cccc3s2)n1CC(C)C
InChIInChI=1S/C19H23FN4OS2/c1-12(2)11-24-17(22-23-19(24)26-3)8-5-9-21-18(25)16-10-13-14(20)6-4-7-15(13)27-16/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,21,25)
InChIKeyUFMLCACRXVUVTP-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.37
Rot. Bonds8

About 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide

4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 55391178) has the molecular formula C19H23FN4OS2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
PubChem CID55391178
Molecular FormulaC19H23FN4OS2
Molecular Weight406.55 g/mol
Exact Mass406.13
IUPAC Name4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc3c(F)cccc3s2)n1CC(C)C
InChIInChI=1S/C19H23FN4OS2/c1-12(2)11-24-17(22-23-19(24)26-3)8-5-9-21-18(25)16-10-13-14(20)6-4-7-15(13)27-16/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,21,25)
InChIKeyUFMLCACRXVUVTP-UHFFFAOYSA-N
XLogP4.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide (CID 55391178) is 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide is CSc1nnc(CCCNC(=O)c2cc3c(F)cccc3s2)n1CC(C)C.
What is the InChIKey of 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UFMLCACRXVUVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS2/c1-12(2)11-24-17(22-23-19(24)26-3)8-5-9-21-18(25)16-10-13-14(20)6-4-7-15(13)27-16/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,21,25).
What are the key properties of 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide?
4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55391178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).