ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate

C17H22N2O3S — CID 4224588

IUPACethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
SMILESC=CCC(=S)Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2
InChIInChI=1S/C17H22N2O3S/c1-5-7-14(23)19-15-12(16(20)21-6-2)8-11-10-22-17(3,4)9-13(11)18-15/h5,8H,1,6-7,9-10H2,2-4H3,(H,18,19,23)
InChIKeyWPWNWAPTNBSACK-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate

ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 4224588) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
PubChem CID4224588
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
SMILESC=CCC(=S)Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2
InChIInChI=1S/C17H22N2O3S/c1-5-7-14(23)19-15-12(16(20)21-6-2)8-11-10-22-17(3,4)9-13(11)18-15/h5,8H,1,6-7,9-10H2,2-4H3,(H,18,19,23)
InChIKeyWPWNWAPTNBSACK-UHFFFAOYSA-N
XLogP3.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate with MolForge

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Related Compounds

2-amino-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxamide
CID 906260
2-amino-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid
CID 753726
ethyl (7S)-2-amino-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridin-1-ium-3-carboxylate
CID 7365844
7,7-dimethyl-2-morpholin-4-yl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxamide
CID 1400490
ethyl 2-acetamido-6-methylpyridine-3-carboxylate
CID 12910047
ethyl 6-chloro-3-(methylamino)pyridazine-4-carboxylate
CID 77231539
ethyl 2-[[(7R)-3-cyano-7-ethyl-7-methyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]oxy]acetate
CID 41063980
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
ethyl 3-amino-8,12,12-trimethyl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
CID 916996
triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
6-(butanoylamino)-N-[(2S)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 7220076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate (CID 4224588) is ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate is C=CCC(=S)Nc1nc2c(cc1C(=O)OCC)COC(C)(C)C2.
What is the InChIKey of ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is WPWNWAPTNBSACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-7-14(23)19-15-12(16(20)21-6-2)8-11-10-22-17(3,4)9-13(11)18-15/h5,8H,1,6-7,9-10H2,2-4H3,(H,18,19,23).
What are the key properties of ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate?
ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(but-3-enethioylamino)-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 4224588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).