methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate

C14H14N2O2S — CID 70441737

IUPACmethyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)C1=Cc2sc(Cc3ncc[nH]3)cc2CC1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)10-3-2-9-6-11(19-12(9)7-10)8-13-15-4-5-16-13/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyWTCCALMXKWGIPW-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate

methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 70441737) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
PubChem CID70441737
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate
SMILESCOC(=O)C1=Cc2sc(Cc3ncc[nH]3)cc2CC1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)10-3-2-9-6-11(19-12(9)7-10)8-13-15-4-5-16-13/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyWTCCALMXKWGIPW-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate (CID 70441737) is methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate is COC(=O)C1=Cc2sc(Cc3ncc[nH]3)cc2CC1.
What is the InChIKey of methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is WTCCALMXKWGIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-14(17)10-3-2-9-6-11(19-12(9)7-10)8-13-15-4-5-16-13/h4-7H,2-3,8H2,1H3,(H,15,16).
What are the key properties of methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate?
methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-2-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 70441737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).