methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate

C13H7F3N2O2S — CID 127036657

IUPACmethyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(F)c(-n3ccnc3)c(F)c2s1
InChIInChI=1S/C13H7F3N2O2S/c1-20-13(19)7-4-6-8(14)9(15)11(10(16)12(6)21-7)18-3-2-17-5-18/h2-5H,1H3
InChIKeyBEXIAMNJYHRAFX-UHFFFAOYSA-N
MW312.27 g/mol
LogP3.29
Rot. Bonds2

About methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate

methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate (PubChem CID 127036657) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate
PubChem CID127036657
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Namemethyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(F)c(F)c(-n3ccnc3)c(F)c2s1
InChIInChI=1S/C13H7F3N2O2S/c1-20-13(19)7-4-6-8(14)9(15)11(10(16)12(6)21-7)18-3-2-17-5-18/h2-5H,1H3
InChIKeyBEXIAMNJYHRAFX-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate
CID 127037017
Phenyl-(4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophen-2-yl)methanone
CID 127035995
4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 25356314
4-fluoro-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 25356315
4-fluoro-N-(4-imidazol-1-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 37190572
4-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 45356118
4-fluoro-N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56038807
4-fluoro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56072638
4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 56577216
Methyl 5-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylate
CID 13299012
Methyl 6-(imidazol-1-ylmethyl)-1-benzothiophene-3-carboxylate
CID 13663005
Methyl 6-(imidazol-1-ylmethyl)-3-methyl-1-benzothiophene-2-carboxylate
CID 13663006

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate (CID 127036657) is methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(F)c(F)c(-n3ccnc3)c(F)c2s1.
What is the InChIKey of methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate?
The InChIKey is BEXIAMNJYHRAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c1-20-13(19)7-4-6-8(14)9(15)11(10(16)12(6)21-7)18-3-2-17-5-18/h2-5H,1H3.
What are the key properties of methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate?
methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate has a molecular weight of 312.27 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 127036657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).