(3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate

C17H18N2O3S — CID 9488899

IUPAC(3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate
SMILESCC(C)c1cccc(OC(=O)c2cccnc2SCC(N)=O)c1
InChIInChI=1S/C17H18N2O3S/c1-11(2)12-5-3-6-13(9-12)22-17(21)14-7-4-8-19-16(14)23-10-15(18)20/h3-9,11H,10H2,1-2H3,(H2,18,20)
InChIKeyKHCLDTJYKNJKAS-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.00
Rot. Bonds6

About (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate

(3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate (PubChem CID 9488899) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate
PubChem CID9488899
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate
SMILESCC(C)c1cccc(OC(=O)c2cccnc2SCC(N)=O)c1
InChIInChI=1S/C17H18N2O3S/c1-11(2)12-5-3-6-13(9-12)22-17(21)14-7-4-8-19-16(14)23-10-15(18)20/h3-9,11H,10H2,1-2H3,(H2,18,20)
InChIKeyKHCLDTJYKNJKAS-UHFFFAOYSA-N
XLogP3.00
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55971811
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248
(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]acetic acid
CID 24707226
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
CID 9490188
2-amino-N-[[4-(3-propan-2-ylphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 58104254
propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 5226412
propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284633

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate (CID 9488899) is (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate is CC(C)c1cccc(OC(=O)c2cccnc2SCC(N)=O)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The InChIKey is KHCLDTJYKNJKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11(2)12-5-3-6-13(9-12)22-17(21)14-7-4-8-19-16(14)23-10-15(18)20/h3-9,11H,10H2,1-2H3,(H2,18,20).
What are the key properties of (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate?
(3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 2-(2-amino-2-oxoethyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 9488899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).