2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid

C12H14N4O3S — CID 79292908

IUPAC2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
SMILESCNC(=O)CCn1c(SCC(=O)O)nc2cnccc21
InChIInChI=1S/C12H14N4O3S/c1-13-10(17)3-5-16-9-2-4-14-6-8(9)15-12(16)20-7-11(18)19/h2,4,6H,3,5,7H2,1H3,(H,13,17)(H,18,19)
InChIKeyBWODCHBDVHXOJK-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.74
Rot. Bonds6

About 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid

2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79292908) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
PubChem CID79292908
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
SMILESCNC(=O)CCn1c(SCC(=O)O)nc2cnccc21
InChIInChI=1S/C12H14N4O3S/c1-13-10(17)3-5-16-9-2-4-14-6-8(9)15-12(16)20-7-11(18)19/h2,4,6H,3,5,7H2,1H3,(H,13,17)(H,18,19)
InChIKeyBWODCHBDVHXOJK-UHFFFAOYSA-N
XLogP0.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid (CID 79292908) is 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid is CNC(=O)CCn1c(SCC(=O)O)nc2cnccc21.
What is the InChIKey of 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is BWODCHBDVHXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-13-10(17)3-5-16-9-2-4-14-6-8(9)15-12(16)20-7-11(18)19/h2,4,6H,3,5,7H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79292908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).