methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate

C18H17N3O3S — CID 4875951

IUPACmethyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nc3ccccc3n2CCC#N)oc1C
InChIInChI=1S/C18H17N3O3S/c1-12-14(17(22)23-2)10-13(24-12)11-25-18-20-15-6-3-4-7-16(15)21(18)9-5-8-19/h3-4,6-7,10H,5,9,11H2,1-2H3
InChIKeyOOIPEMWRSSKONU-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.93
Rot. Bonds6

About methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate

methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 4875951) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
PubChem CID4875951
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nc3ccccc3n2CCC#N)oc1C
InChIInChI=1S/C18H17N3O3S/c1-12-14(17(22)23-2)10-13(24-12)11-25-18-20-15-6-3-4-7-16(15)21(18)9-5-8-19/h3-4,6-7,10H,5,9,11H2,1-2H3
InChIKeyOOIPEMWRSSKONU-UHFFFAOYSA-N
XLogP3.93
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[3-(3-methoxy-3-oxopropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 9066337
3-[2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]propanenitrile
CID 18163997
N-[2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 8023338
3-[2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzimidazol-1-yl]propanenitrile
CID 25341977
methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 78764128
methyl 5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 84603283
methyl 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 78766430
3-[3-[2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]indol-1-yl]propanenitrile
CID 55359205
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 29350465
methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 8804288
methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 2121002

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate (CID 4875951) is methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CSc2nc3ccccc3n2CCC#N)oc1C.
What is the InChIKey of methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
The InChIKey is OOIPEMWRSSKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12-14(17(22)23-2)10-13(24-12)11-25-18-20-15-6-3-4-7-16(15)21(18)9-5-8-19/h3-4,6-7,10H,5,9,11H2,1-2H3.
What are the key properties of methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 4875951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).