4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid

C14H17N3O2S — CID 64622920

IUPAC4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
SMILESCSCC(C)CNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C14H17N3O2S/c1-9(8-20-2)7-15-12-10-5-3-4-6-11(10)16-17-13(12)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyUAJAATRYUIAFNN-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.74
Rot. Bonds6

About 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid

4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid (PubChem CID 64622920) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
PubChem CID64622920
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
SMILESCSCC(C)CNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C14H17N3O2S/c1-9(8-20-2)7-15-12-10-5-3-4-6-11(10)16-17-13(12)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyUAJAATRYUIAFNN-UHFFFAOYSA-N
XLogP2.74
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
CID 64623751
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
CID 106161885
4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
4-(3-methylbutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64623106
4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
CID 64625155
4-[[2-(ethylamino)-2-oxoethyl]amino]cinnoline-3-carboxylic acid
CID 64622277
4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 83176269
4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
CID 64642064
4-(4-methoxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64604272
4-(1,2-oxazol-5-ylmethylamino)cinnoline-3-carboxylic acid
CID 106419238
4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid
CID 64623944

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid (CID 64622920) is 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid is CSCC(C)CNc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid?
The InChIKey is UAJAATRYUIAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(8-20-2)7-15-12-10-5-3-4-6-11(10)16-17-13(12)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid?
4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).