methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate

C13H16N2O4S — CID 118949013

IUPACmethyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1nc2cc(OC)ccc2n1C
InChIInChI=1S/C13H16N2O4S/c1-15-11-5-4-9(18-2)8-10(11)14-13(15)20(17)7-6-12(16)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyVIENLJDQQBGIPR-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.25
Rot. Bonds5

About methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate

methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate (PubChem CID 118949013) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate
PubChem CID118949013
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1nc2cc(OC)ccc2n1C
InChIInChI=1S/C13H16N2O4S/c1-15-11-5-4-9(18-2)8-10(11)14-13(15)20(17)7-6-12(16)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyVIENLJDQQBGIPR-UHFFFAOYSA-N
XLogP1.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate?
The IUPAC name of methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate (CID 118949013) is methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate.
What is the SMILES notation for methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate?
The canonical SMILES for methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate is COC(=O)CCS(=O)c1nc2cc(OC)ccc2n1C.
What is the InChIKey of methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate?
The InChIKey is VIENLJDQQBGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15-11-5-4-9(18-2)8-10(11)14-13(15)20(17)7-6-12(16)19-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate?
methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate has a molecular weight of 296.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methoxy-1-methylbenzimidazol-2-yl)sulfinylpropanoate is sourced from PubChem (CID 118949013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).