[1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate

C17H13F2N3O3S — CID 17455815

IUPAC[1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCc1nccn1C(F)F)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C17H13F2N3O3S/c18-17(19)22-7-6-20-14(22)10-25-16(24)11-3-1-4-12(9-11)21-15(23)13-5-2-8-26-13/h1-9,17H,10H2,(H,21,23)
InChIKeySVQYSWGSSPMTTP-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.95
Rot. Bonds6

About [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate

[1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 17455815) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate
PubChem CID17455815
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name[1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(OCc1nccn1C(F)F)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C17H13F2N3O3S/c18-17(19)22-7-6-20-14(22)10-25-16(24)11-3-1-4-12(9-11)21-15(23)13-5-2-8-26-13/h1-9,17H,10H2,(H,21,23)
InChIKeySVQYSWGSSPMTTP-UHFFFAOYSA-N
XLogP3.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate (CID 17455815) is [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate is O=C(OCc1nccn1C(F)F)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is SVQYSWGSSPMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c18-17(19)22-7-6-20-14(22)10-25-16(24)11-3-1-4-12(9-11)21-15(23)13-5-2-8-26-13/h1-9,17H,10H2,(H,21,23).
What are the key properties of [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate?
[1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 377.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)imidazol-2-yl]methyl 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 17455815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).