2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid

C13H16N4O3S — CID 79272624

IUPAC2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
SMILESCCNC(=O)C(C)n1c(SCC(=O)O)nc2cnccc21
InChIInChI=1S/C13H16N4O3S/c1-3-15-12(20)8(2)17-10-4-5-14-6-9(10)16-13(17)21-7-11(18)19/h4-6,8H,3,7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyIBQRTDBCHCZKPW-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.31
Rot. Bonds6

About 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid

2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79272624) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
PubChem CID79272624
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
SMILESCCNC(=O)C(C)n1c(SCC(=O)O)nc2cnccc21
InChIInChI=1S/C13H16N4O3S/c1-3-15-12(20)8(2)17-10-4-5-14-6-9(10)16-13(17)21-7-11(18)19/h4-6,8H,3,7H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyIBQRTDBCHCZKPW-UHFFFAOYSA-N
XLogP1.31
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 3214251
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-methylpyrimidin-2-yl)acetamide
CID 4880453
N,N-Diethyl-2-(3H-imidazo(4,5-b)pyridin-2-ylthio)acetamide
CID 665468
3-((4-((1-Isopropyl-2-methyl-1H-imidazo[4,5-c]pyridin-6-yl)amino)pyrimidin-2-yl)thio)-2,2-dimethylpropanamide
CID 90183471
2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
CID 118334999
Ethyl 2-[[2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetyl]amino]acetate
CID 653391
[2-(3-Ethyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 3214225
2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 3224806
N-cyclohexyl-2-{2-[(2-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945484
N-cyclohexyl-2-{2-[(3-fluorobenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945487
N-cyclohexyl-2-{2-[(3-methylbenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945489
N-cyclopentyl-2-{2-[(3-methylbenzyl)thio]-3H-imidazo[4,5-c]pyridin-3-yl}butanamide
CID 15945567

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid (CID 79272624) is 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid is CCNC(=O)C(C)n1c(SCC(=O)O)nc2cnccc21.
What is the InChIKey of 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is IBQRTDBCHCZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-15-12(20)8(2)17-10-4-5-14-6-9(10)16-13(17)21-7-11(18)19/h4-6,8H,3,7H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid?
2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(ethylamino)-1-oxopropan-2-yl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79272624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).