propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate

C18H22N2O4S — CID 5086039

IUPACpropan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCC(Sc1ncccc1C(=O)OC(C)C)C(=O)NCc1ccco1
InChIInChI=1S/C18H22N2O4S/c1-4-15(16(21)20-11-13-7-6-10-23-13)25-17-14(8-5-9-19-17)18(22)24-12(2)3/h5-10,12,15H,4,11H2,1-3H3,(H,20,21)
InChIKeyPAPUMSCNGQOAGJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.43
Rot. Bonds8

About propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate

propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate (PubChem CID 5086039) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
PubChem CID5086039
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namepropan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCC(Sc1ncccc1C(=O)OC(C)C)C(=O)NCc1ccco1
InChIInChI=1S/C18H22N2O4S/c1-4-15(16(21)20-11-13-7-6-10-23-13)25-17-14(8-5-9-19-17)18(22)24-12(2)3/h5-10,12,15H,4,11H2,1-3H3,(H,20,21)
InChIKeyPAPUMSCNGQOAGJ-UHFFFAOYSA-N
XLogP3.43
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2362869
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-ethoxypyridine-3-carboxylate
CID 2364069
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}-N-(2-furylmethyl)acetamide
CID 672043
Acetic acid [(furan-2-ylmethyl)-carbamoyl]-pyridin-3-yl-methyl ester
CID 655310
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 2998762
3-(2-Furylmethyl)-2-(4-pyridinyl)-1,3-thiazolidin-4-one
CID 2999932
Thiophene-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-4-yl-methyl)-furan-2-ylmethyl-carbamoyl]-methyl}-amide
CID 3211119
2-(2-Oxopyrrolidin-1-yl)ethyl 2-[(1-{[(2-furylmethyl)amino]carbonyl}propyl)thio]nicotinate
CID 3243185
2-[[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester
CID 3419559
Ethyl 2-[(1-{[(furan-2-YL)methyl]carbamoyl}propyl)sulfanyl]pyridine-3-carboxylate
CID 3430352
N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}furan-2-carboxamide
CID 5310118

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate (CID 5086039) is propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate is CCC(Sc1ncccc1C(=O)OC(C)C)C(=O)NCc1ccco1.
What is the InChIKey of propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is PAPUMSCNGQOAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-15(16(21)20-11-13-7-6-10-23-13)25-17-14(8-5-9-19-17)18(22)24-12(2)3/h5-10,12,15H,4,11H2,1-3H3,(H,20,21).
What are the key properties of propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 5086039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).