methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate

C20H24N4O2S — CID 86596758

IUPACmethyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c(=S)n2CCCN(C)CCc1ccccn1
InChIInChI=1S/C20H24N4O2S/c1-23(13-9-16-6-3-4-10-21-16)11-5-12-24-18-8-7-15(19(25)26-2)14-17(18)22-20(24)27/h3-4,6-8,10,14H,5,9,11-13H2,1-2H3,(H,22,27)
InChIKeyWMHIXNUKTHJGSO-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.45
Rot. Bonds8

About methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate

methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate (PubChem CID 86596758) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
PubChem CID86596758
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Namemethyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c(=S)n2CCCN(C)CCc1ccccn1
InChIInChI=1S/C20H24N4O2S/c1-23(13-9-16-6-3-4-10-21-16)11-5-12-24-18-8-7-15(19(25)26-2)14-17(18)22-20(24)27/h3-4,6-8,10,14H,5,9,11-13H2,1-2H3,(H,22,27)
InChIKeyWMHIXNUKTHJGSO-UHFFFAOYSA-N
XLogP3.45
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate (CID 86596758) is methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)[nH]c(=S)n2CCCN(C)CCc1ccccn1.
What is the InChIKey of methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The InChIKey is WMHIXNUKTHJGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-23(13-9-16-6-3-4-10-21-16)11-5-12-24-18-8-7-15(19(25)26-2)14-17(18)22-20(24)27/h3-4,6-8,10,14H,5,9,11-13H2,1-2H3,(H,22,27).
What are the key properties of methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[methyl(2-pyridin-2-ylethyl)amino]propyl]-2-sulfanylidene-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 86596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).