methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate

C13H11N3O2S2 — CID 14014809

IUPACmethyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate
SMILESCOC(=O)c1scc2[nH]c(SCc3ccccn3)nc12
InChIInChI=1S/C13H11N3O2S2/c1-18-12(17)11-10-9(7-19-11)15-13(16-10)20-6-8-4-2-3-5-14-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyKJAMDADTSDMMIV-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.10
Rot. Bonds4

About methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate

methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate (PubChem CID 14014809) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate
PubChem CID14014809
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Namemethyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate
SMILESCOC(=O)c1scc2[nH]c(SCc3ccccn3)nc12
InChIInChI=1S/C13H11N3O2S2/c1-18-12(17)11-10-9(7-19-11)15-13(16-10)20-6-8-4-2-3-5-14-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyKJAMDADTSDMMIV-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dichloro-2-(pyridin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 101040135
2-(pyridin-2-ylmethylsulfanyl)-6-(trioxidanylsulfanyl)-1H-benzimidazole
CID 21018941
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 19829479
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
6-(pyridin-2-ylmethylsulfanyl)-5H-[1,3]dioxolo[4,5-f]benzimidazole;dihydrochloride
CID 23313798
methyl 4-methyl-2-[[4-oxo-4-(pyridin-2-ylmethylamino)butanoyl]amino]-1,3-thiazole-5-carboxylate
CID 75465416
N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700695
(3S)-3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 26404777
5,6-dimethoxy-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
CID 7678004
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108907670

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate?
The IUPAC name of methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate (CID 14014809) is methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate is COC(=O)c1scc2[nH]c(SCc3ccccn3)nc12.
What is the InChIKey of methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate?
The InChIKey is KJAMDADTSDMMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-18-12(17)11-10-9(7-19-11)15-13(16-10)20-6-8-4-2-3-5-14-8/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate?
methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,4-d]imidazole-4-carboxylate is sourced from PubChem (CID 14014809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).