3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide

C19H21F3N4O2S — CID 53377798

IUPAC3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccc3c(C(C)C)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C19H21F3N4O2S/c1-4-18(28,19(20,21)22)14-9-26(25-24-14)8-11-5-6-12-13(7-11)29-16(17(23)27)15(12)10(2)3/h5-7,9-10,28H,4,8H2,1-3H3,(H2,23,27)
InChIKeyMBNNSLOUKJPYKZ-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.92
Rot. Bonds6

About 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide

3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 53377798) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID53377798
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccc3c(C(C)C)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C19H21F3N4O2S/c1-4-18(28,19(20,21)22)14-9-26(25-24-14)8-11-5-6-12-13(7-11)29-16(17(23)27)15(12)10(2)3/h5-7,9-10,28H,4,8H2,1-3H3,(H2,23,27)
InChIKeyMBNNSLOUKJPYKZ-UHFFFAOYSA-N
XLogP3.92
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide (CID 53377798) is 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is CCC(O)(c1cn(Cc2ccc3c(C(C)C)c(C(N)=O)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MBNNSLOUKJPYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-4-18(28,19(20,21)22)14-9-26(25-24-14)8-11-5-6-12-13(7-11)29-16(17(23)27)15(12)10(2)3/h5-7,9-10,28H,4,8H2,1-3H3,(H2,23,27).
What are the key properties of 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide?
3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 53377798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).