methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate

C13H16N2O3S — CID 83417923

IUPACmethyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
SMILESCOC(=O)CCCn1c(=S)[nH]c2cc(OC)ccc21
InChIInChI=1S/C13H16N2O3S/c1-17-9-5-6-11-10(8-9)14-13(19)15(11)7-3-4-12(16)18-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,19)
InChIKeyWKFSCTDRDAYULN-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate

methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate (PubChem CID 83417923) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
PubChem CID83417923
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
SMILESCOC(=O)CCCn1c(=S)[nH]c2cc(OC)ccc21
InChIInChI=1S/C13H16N2O3S/c1-17-9-5-6-11-10(8-9)14-13(19)15(11)7-3-4-12(16)18-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,19)
InChIKeyWKFSCTDRDAYULN-UHFFFAOYSA-N
XLogP2.66
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
CID 106338210
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
CID 113466679
N-(2,5-dimethoxyphenyl)-1-ethyl-2-sulfanylidene-3H-benzimidazole-5-carboxamide
CID 17392150
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
CID 79296289
N-(2-aminophenyl)-4-[(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzamide
CID 11682859

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The IUPAC name of methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate (CID 83417923) is methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The canonical SMILES for methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate is COC(=O)CCCn1c(=S)[nH]c2cc(OC)ccc21.
What is the InChIKey of methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The InChIKey is WKFSCTDRDAYULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-17-9-5-6-11-10(8-9)14-13(19)15(11)7-3-4-12(16)18-2/h5-6,8H,3-4,7H2,1-2H3,(H,14,19).
What are the key properties of methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate has a molecular weight of 280.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate is sourced from PubChem (CID 83417923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).