N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide

C21H18F2N4O2S — CID 178072378

IUPACN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H18F2N4O2S/c1-26(20(28)19-8-14-4-2-3-5-18(14)30-19)10-21(29,11-27-13-24-12-25-27)16-7-6-15(22)9-17(16)23/h2-9,12-13,29H,10-11H2,1H3
InChIKeyMPYGCZIROULXOB-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.43
Rot. Bonds6

About N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 178072378) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID178072378
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC NameN-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C21H18F2N4O2S/c1-26(20(28)19-8-14-4-2-3-5-18(14)30-19)10-21(29,11-27-13-24-12-25-27)16-7-6-15(22)9-17(16)23/h2-9,12-13,29H,10-11H2,1H3
InChIKeyMPYGCZIROULXOB-UHFFFAOYSA-N
XLogP3.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 178072378) is N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide is CN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MPYGCZIROULXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-26(20(28)19-8-14-4-2-3-5-18(14)30-19)10-21(29,11-27-13-24-12-25-27)16-7-6-15(22)9-17(16)23/h2-9,12-13,29H,10-11H2,1H3.
What are the key properties of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide?
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 178072378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).