1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H19N3O2S — CID 106972163

IUPAC1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCSc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1
InChIInChI=1S/C14H19N3O2S/c1-20-13-7-12(15-8-16-13)17-10-5-3-2-4-9(10)6-11(17)14(18)19/h7-11H,2-6H2,1H3,(H,18,19)
InChIKeyYJPHNVVWCLNEGW-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.42
Rot. Bonds3

About 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 106972163) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID106972163
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCSc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1
InChIInChI=1S/C14H19N3O2S/c1-20-13-7-12(15-8-16-13)17-10-5-3-2-4-9(10)6-11(17)14(18)19/h7-11H,2-6H2,1H3,(H,18,19)
InChIKeyYJPHNVVWCLNEGW-UHFFFAOYSA-N
XLogP2.42
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30121070
1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114765255
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 136958352
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 106972216
4-(4-bromopiperidin-1-yl)-6-methylsulfanylpyrimidine
CID 106973777
1-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 65268352
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(5,6-dimethylpyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 114474547
(3R)-1-(6-methylsulfanylpyrimidin-4-yl)piperidin-3-amine
CID 106973343
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
1-(2-cyano-4-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 107926579

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 106972163) is 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CSc1cc(N2C(C(=O)O)CC3CCCCC32)ncn1.
What is the InChIKey of 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YJPHNVVWCLNEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-20-13-7-12(15-8-16-13)17-10-5-3-2-4-9(10)6-11(17)14(18)19/h7-11H,2-6H2,1H3,(H,18,19).
What are the key properties of 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 106972163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).