[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H18F2N2O2S — CID 16610079

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2C1
InChIInChI=1S/C19H18F2N2O2S/c1-11-6-7-15-12(8-11)9-16(26-15)18(24)25-10-17-22-13-4-2-3-5-14(13)23(17)19(20)21/h2-5,9,11,19H,6-8,10H2,1H3
InChIKeyDTGONILPUIARBF-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.97
Rot. Bonds4

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 16610079) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID16610079
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2C1
InChIInChI=1S/C19H18F2N2O2S/c1-11-6-7-15-12(8-11)9-16(26-15)18(24)25-10-17-22-13-4-2-3-5-14(13)23(17)19(20)21/h2-5,9,11,19H,6-8,10H2,1H3
InChIKeyDTGONILPUIARBF-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 16610079) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCc3nc4ccccc4n3C(F)F)cc2C1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is DTGONILPUIARBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c1-11-6-7-15-12(8-11)9-16(26-15)18(24)25-10-17-22-13-4-2-3-5-14(13)23(17)19(20)21/h2-5,9,11,19H,6-8,10H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).