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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Related Compounds

2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270
2-[1-(2-carbamoyloxyethyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 83203299
2-[1-(2,2-dimethylbutyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 103462857
2-[1-[2-(1,3-thiazol-2-yl)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79273014
2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79270354
2-[1-(1,2-oxazol-3-ylmethyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 81178402
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-[1-(oxolan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79292551
2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79272624
2-[1-(4-iodophenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79271520
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-[1-(1-methoxy-3-methylbutan-2-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79274594

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).