N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C16H15FN4OS — CID 132971331

IUPACN-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2nnc(C)n2C2CC2)sc2cccc(F)c12
InChIInChI=1S/C16H15FN4OS/c1-8-13-11(17)4-3-5-12(13)23-14(8)15(22)18-16-20-19-9(2)21(16)10-6-7-10/h3-5,10H,6-7H2,1-2H3,(H,18,20,22)
InChIKeyFBCRILGKNOPMDY-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.84
Rot. Bonds3

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

N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 132971331) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID132971331
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC NameN-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2nnc(C)n2C2CC2)sc2cccc(F)c12
InChIInChI=1S/C16H15FN4OS/c1-8-13-11(17)4-3-5-12(13)23-14(8)15(22)18-16-20-19-9(2)21(16)10-6-7-10/h3-5,10H,6-7H2,1-2H3,(H,18,20,22)
InChIKeyFBCRILGKNOPMDY-UHFFFAOYSA-N
XLogP3.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 132971331) is N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2nnc(C)n2C2CC2)sc2cccc(F)c12.
What is the InChIKey of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is FBCRILGKNOPMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-8-13-11(17)4-3-5-12(13)23-14(8)15(22)18-16-20-19-9(2)21(16)10-6-7-10/h3-5,10H,6-7H2,1-2H3,(H,18,20,22).
What are the key properties of N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 132971331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).