methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate

C17H18N2O3S — CID 54545159

IUPACmethyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2ccsc2c1C1=NC(C)(C(C)C)C(=O)N1
InChIInChI=1S/C17H18N2O3S/c1-9(2)17(3)16(21)18-14(19-17)12-11(15(20)22-4)6-5-10-7-8-23-13(10)12/h5-9H,1-4H3,(H,18,19,21)
InChIKeyZGACHCGEZMSRQT-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.98
Rot. Bonds3

About methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate

methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate (PubChem CID 54545159) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate
PubChem CID54545159
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2ccsc2c1C1=NC(C)(C(C)C)C(=O)N1
InChIInChI=1S/C17H18N2O3S/c1-9(2)17(3)16(21)18-14(19-17)12-11(15(20)22-4)6-5-10-7-8-23-13(10)12/h5-9H,1-4H3,(H,18,19,21)
InChIKeyZGACHCGEZMSRQT-UHFFFAOYSA-N
XLogP2.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate (CID 54545159) is methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2ccsc2c1C1=NC(C)(C(C)C)C(=O)N1.
What is the InChIKey of methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate?
The InChIKey is ZGACHCGEZMSRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-9(2)17(3)16(21)18-14(19-17)12-11(15(20)22-4)6-5-10-7-8-23-13(10)12/h5-9H,1-4H3,(H,18,19,21).
What are the key properties of methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate?
methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 54545159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).