3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid

C14H17N3O2S — CID 62701009

IUPAC3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCCN(Cc1cccs1)c1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-4-17(8-11-6-5-7-20-11)13-12(14(18)19)9(2)10(3)15-16-13/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyIUTAQDVZVKUPLF-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.88
Rot. Bonds5

About 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid

3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62701009) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62701009
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCCN(Cc1cccs1)c1nnc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H17N3O2S/c1-4-17(8-11-6-5-7-20-11)13-12(14(18)19)9(2)10(3)15-16-13/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyIUTAQDVZVKUPLF-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl(propyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 55108036
2-[ethyl(thiophen-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568359
2-[ethyl(thiophen-2-ylmethyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 83182104
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
2-[ethyl(thiophen-2-ylmethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61437514
3-[ethyl(thiophen-2-ylmethyl)amino]pyridazine-4-carboximidamide
CID 80513495
3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703207
4-N-ethyl-6-N,2,5-trimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80798913
4-N,2-diethyl-6-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80985864
3-[ethyl(thiophen-2-ylmethyl)amino]pyrazine-2-carboximidamide
CID 62684545
2-amino-3-[ethyl(thiophen-2-ylmethyl)amino]benzamide
CID 113332691
4-(aminomethyl)-N,5,6-trimethyl-N-(2-thiophen-2-ylethyl)pyridazin-3-amine
CID 79470373

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid (CID 62701009) is 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid is CCN(Cc1cccs1)c1nnc(C)c(C)c1C(=O)O.
What is the InChIKey of 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is IUTAQDVZVKUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-17(8-11-6-5-7-20-11)13-12(14(18)19)9(2)10(3)15-16-13/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid?
3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62701009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).