ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate

C18H18N4O4S — CID 59808546

IUPACethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)nccc21
InChIInChI=1S/C18H18N4O4S/c1-3-24-15(23)8-22-11-4-5-20-17(19)16(11)21-18(22)27-14-7-13-12(6-10(14)2)25-9-26-13/h4-7H,3,8-9H2,1-2H3,(H2,19,20)
InChIKeyOJOGTWMAGZVYQW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.76
Rot. Bonds5

About ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate

ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate (PubChem CID 59808546) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate
PubChem CID59808546
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Nameethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)nccc21
InChIInChI=1S/C18H18N4O4S/c1-3-24-15(23)8-22-11-4-5-20-17(19)16(11)21-18(22)27-14-7-13-12(6-10(14)2)25-9-26-13/h4-7H,3,8-9H2,1-2H3,(H2,19,20)
InChIKeyOJOGTWMAGZVYQW-UHFFFAOYSA-N
XLogP2.76
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate (CID 59808546) is ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate is CCOC(=O)Cn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)nccc21.
What is the InChIKey of ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate?
The InChIKey is OJOGTWMAGZVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-3-24-15(23)8-22-11-4-5-20-17(19)16(11)21-18(22)27-14-7-13-12(6-10(14)2)25-9-26-13/h4-7H,3,8-9H2,1-2H3,(H2,19,20).
What are the key properties of ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate?
ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate has a molecular weight of 386.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]acetate is sourced from PubChem (CID 59808546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).