ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate

C11H12N2O2S — CID 20813308

IUPACethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[nH]c(=S)n2C
InChIInChI=1S/C11H12N2O2S/c1-3-15-10(14)7-4-5-9-8(6-7)12-11(16)13(9)2/h4-6H,3H2,1-2H3,(H,12,16)
InChIKeyQRKCTHARJQWYCK-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.41
Rot. Bonds2

About ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate

ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate (PubChem CID 20813308) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
PubChem CID20813308
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[nH]c(=S)n2C
InChIInChI=1S/C11H12N2O2S/c1-3-15-10(14)7-4-5-9-8(6-7)12-11(16)13(9)2/h4-6H,3H2,1-2H3,(H,12,16)
InChIKeyQRKCTHARJQWYCK-UHFFFAOYSA-N
XLogP2.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-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

ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate
CID 83417548
ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
CID 117372968
3-ethoxypropyl 1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 71875468
6-ethoxy-3-methyl-1H-benzimidazole-2-thione
CID 760266
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate
CID 86844759
[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 99581043
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
ethyl 1-methyl-2-oxoquinoline-7-carboxylate
CID 121231685
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
ethyl 2-undecyl-1H-indole-6-carboxylate
CID 12799929

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate (CID 20813308) is ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)[nH]c(=S)n2C.
What is the InChIKey of ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The InChIKey is QRKCTHARJQWYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-15-10(14)7-4-5-9-8(6-7)12-11(16)13(9)2/h4-6H,3H2,1-2H3,(H,12,16).
What are the key properties of ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 20813308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).