2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C12H14N4O4S — CID 83205623

IUPAC2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2CCOC(N)=O
InChIInChI=1S/C12H14N4O4S/c1-7-2-3-14-10-9(7)15-12(21-6-8(17)18)16(10)4-5-20-11(13)19/h2-3H,4-6H2,1H3,(H2,13,19)(H,17,18)
InChIKeyQWRQOLQQBOHCIP-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.01
Rot. Bonds6

About 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 83205623) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID83205623
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2CCOC(N)=O
InChIInChI=1S/C12H14N4O4S/c1-7-2-3-14-10-9(7)15-12(21-6-8(17)18)16(10)4-5-20-11(13)19/h2-3H,4-6H2,1H3,(H2,13,19)(H,17,18)
InChIKeyQWRQOLQQBOHCIP-UHFFFAOYSA-N
XLogP1.01
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 83205623) is 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is Cc1ccnc2c1nc(SCC(=O)O)n2CCOC(N)=O.
What is the InChIKey of 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is QWRQOLQQBOHCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-7-2-3-14-10-9(7)15-12(21-6-8(17)18)16(10)4-5-20-11(13)19/h2-3H,4-6H2,1H3,(H2,13,19)(H,17,18).
What are the key properties of 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 310.34 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 83205623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).