methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate

C16H13ClN4O3S — CID 155514588

IUPACmethyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccccn3)[nH]c2cc1Cl
InChIInChI=1S/C16H13ClN4O3S/c1-24-15(23)9-6-11-12(7-10(9)17)20-16(19-11)25-8-14(22)21-13-4-2-3-5-18-13/h2-7H,8H2,1H3,(H,19,20)(H,18,21,22)
InChIKeyPTMSPKJQVGUWHM-UHFFFAOYSA-N
MW376.83 g/mol
LogP3.13
Rot. Bonds5

About methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate (PubChem CID 155514588) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate
PubChem CID155514588
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC Namemethyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccccn3)[nH]c2cc1Cl
InChIInChI=1S/C16H13ClN4O3S/c1-24-15(23)9-6-11-12(7-10(9)17)20-16(19-11)25-8-14(22)21-13-4-2-3-5-18-13/h2-7H,8H2,1H3,(H,19,20)(H,18,21,22)
InChIKeyPTMSPKJQVGUWHM-UHFFFAOYSA-N
XLogP3.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate (CID 155514588) is methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCC(=O)Nc3ccccn3)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The InChIKey is PTMSPKJQVGUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c1-24-15(23)9-6-11-12(7-10(9)17)20-16(19-11)25-8-14(22)21-13-4-2-3-5-18-13/h2-7H,8H2,1H3,(H,19,20)(H,18,21,22).
What are the key properties of methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate has a molecular weight of 376.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 155514588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).