5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide

C14H16N4O4S — CID 25159828

IUPAC5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide
SMILESCCOc1cc2c(cc1Sc1nc(C(N)=O)c(N)n1C)OCO2
InChIInChI=1S/C14H16N4O4S/c1-3-20-9-4-7-8(22-6-21-7)5-10(9)23-14-17-11(13(16)19)12(15)18(14)2/h4-5H,3,6,15H2,1-2H3,(H2,16,19)
InChIKeyVQLSOAHNHJLTHY-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.38
Rot. Bonds5

About 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide

5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide (PubChem CID 25159828) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide
PubChem CID25159828
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide
SMILESCCOc1cc2c(cc1Sc1nc(C(N)=O)c(N)n1C)OCO2
InChIInChI=1S/C14H16N4O4S/c1-3-20-9-4-7-8(22-6-21-7)5-10(9)23-14-17-11(13(16)19)12(15)18(14)2/h4-5H,3,6,15H2,1-2H3,(H2,16,19)
InChIKeyVQLSOAHNHJLTHY-UHFFFAOYSA-N
XLogP1.38
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide (CID 25159828) is 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide is CCOc1cc2c(cc1Sc1nc(C(N)=O)c(N)n1C)OCO2.
What is the InChIKey of 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
The InChIKey is VQLSOAHNHJLTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-3-20-9-4-7-8(22-6-21-7)5-10(9)23-14-17-11(13(16)19)12(15)18(14)2/h4-5H,3,6,15H2,1-2H3,(H2,16,19).
What are the key properties of 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide?
5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(6-ethoxy-1,3-benzodioxol-5-yl)sulfanyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 25159828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).