propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C15H22N2O3S — CID 5226412

IUPACpropan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCC(C)NC(=O)CSc1ncccc1C(=O)OC(C)C
InChIInChI=1S/C15H22N2O3S/c1-5-11(4)17-13(18)9-21-14-12(7-6-8-16-14)15(19)20-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,17,18)
InChIKeyZTCWJYZHVCSCMU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.65
Rot. Bonds7

About propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 5226412) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID5226412
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namepropan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCC(C)NC(=O)CSc1ncccc1C(=O)OC(C)C
InChIInChI=1S/C15H22N2O3S/c1-5-11(4)17-13(18)9-21-14-12(7-6-8-16-14)15(19)20-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,17,18)
InChIKeyZTCWJYZHVCSCMU-UHFFFAOYSA-N
XLogP2.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-[(3-amino-2-pyridinyl)sulfanyl]-N-butan-2-ylacetamide
CID 43300815
propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284633
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
N-[(2R)-butan-2-yl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
CID 92870305
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 16795753
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790591
N-[(2S)-butan-2-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897248
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
CID 27209739
2-[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 50930546

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 5226412) is propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCC(C)NC(=O)CSc1ncccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is ZTCWJYZHVCSCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-11(4)17-13(18)9-21-14-12(7-6-8-16-14)15(19)20-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,17,18).
What are the key properties of propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 5226412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).