2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid

C11H15N3O3S — CID 104569324

IUPAC2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C)c1ncccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-14(2)11-8(4-3-5-12-11)13-9(15)6-18-7-10(16)17/h3-5H,6-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyYEDFZCXWJNRESZ-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.90
Rot. Bonds6

About 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569324) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569324
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C)c1ncccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-14(2)11-8(4-3-5-12-11)13-9(15)6-18-7-10(16)17/h3-5H,6-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyYEDFZCXWJNRESZ-UHFFFAOYSA-N
XLogP0.90
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(dimethylamino)-3-pyridinyl]amino]-3-oxopropanoic acid
CID 62230948
4-chloro-N-[2-(dimethylamino)-3-pyridinyl]butanamide
CID 63308102
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
CID 104569029
N-[2-(dimethylamino)-3-pyridinyl]-5-hydroxypentanamide
CID 79199831
N-[2-(dimethylamino)-3-pyridinyl]-2-ethoxyacetamide
CID 60778535
6-amino-N-[2-(dimethylamino)-3-pyridinyl]hexanamide
CID 43706742
3-(tert-butylamino)-N-[2-(dimethylamino)-3-pyridinyl]propanamide
CID 60849579
3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 64896477
N-[2-(dimethylamino)-3-pyridinyl]-2-piperazin-1-ylacetamide
CID 60850191
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
3-chloro-N-[2-(dimethylamino)-3-pyridinyl]-2,2-dimethylpropanamide
CID 63680361
(2S)-2-amino-N-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82963467

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 104569324) is 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid is CN(C)c1ncccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YEDFZCXWJNRESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-14(2)11-8(4-3-5-12-11)13-9(15)6-18-7-10(16)17/h3-5H,6-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 269.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).