methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate

C14H15N3O4S2 — CID 178174298

IUPACmethyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(S(C)(=O)=O)n2CC2(CC#N)CC2)s1
InChIInChI=1S/C14H15N3O4S2/c1-21-12(18)10-7-9-11(22-10)16-13(23(2,19)20)17(9)8-14(3-4-14)5-6-15/h7H,3-5,8H2,1-2H3
InChIKeyPVKRRBHCSCIUBF-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.98
Rot. Bonds5

About methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate

methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate (PubChem CID 178174298) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate
PubChem CID178174298
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Namemethyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(S(C)(=O)=O)n2CC2(CC#N)CC2)s1
InChIInChI=1S/C14H15N3O4S2/c1-21-12(18)10-7-9-11(22-10)16-13(23(2,19)20)17(9)8-14(3-4-14)5-6-15/h7H,3-5,8H2,1-2H3
InChIKeyPVKRRBHCSCIUBF-UHFFFAOYSA-N
XLogP1.98
TPSA102.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate (CID 178174298) is methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(S(C)(=O)=O)n2CC2(CC#N)CC2)s1.
What is the InChIKey of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is PVKRRBHCSCIUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-21-12(18)10-7-9-11(22-10)16-13(23(2,19)20)17(9)8-14(3-4-14)5-6-15/h7H,3-5,8H2,1-2H3.
What are the key properties of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate?
methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 178174298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).