methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate

C16H16N2O3S — CID 69457914

IUPACmethyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C16H16N2O3S/c1-9-6-12-13(7-10(9)2)18-16(17-12)22-8-14-11(4-5-21-14)15(19)20-3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyQUKWOOAUWJIPMA-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.85
Rot. Bonds4

About methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate

methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 69457914) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID69457914
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C16H16N2O3S/c1-9-6-12-13(7-10(9)2)18-16(17-12)22-8-14-11(4-5-21-14)15(19)20-3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyQUKWOOAUWJIPMA-UHFFFAOYSA-N
XLogP3.85
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate (CID 69457914) is methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is QUKWOOAUWJIPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-6-12-13(7-10(9)2)18-16(17-12)22-8-14-11(4-5-21-14)15(19)20-3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 69457914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).