ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate

C15H17N3O3S — CID 3067750

IUPACethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate
SMILESC=CC/N=c1\sc2nc(C)c(C(=O)OCC)cc2c(=O)n1C
InChIInChI=1S/C15H17N3O3S/c1-5-7-16-15-18(4)13(19)11-8-10(14(20)21-6-2)9(3)17-12(11)22-15/h5,8H,1,6-7H2,2-4H3/b16-15-
InChIKeyBQBXTQTZKYRLJM-NXVVXOECSA-N
MW319.39 g/mol
LogP1.57
Rot. Bonds4

About ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate

ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate (PubChem CID 3067750) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate
PubChem CID3067750
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate
SMILESC=CC/N=c1\sc2nc(C)c(C(=O)OCC)cc2c(=O)n1C
InChIInChI=1S/C15H17N3O3S/c1-5-7-16-15-18(4)13(19)11-8-10(14(20)21-6-2)9(3)17-12(11)22-15/h5,8H,1,6-7H2,2-4H3/b16-15-
InChIKeyBQBXTQTZKYRLJM-NXVVXOECSA-N
XLogP1.57
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate with MolForge

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Related Compounds

ethyl 3,7-dimethyl-2-methylimino-4-oxopyrido[3,2-e][1,3]thiazine-6-carboxylate
CID 3067749
ethyl 2-ethyl-3-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 76852651
ethyl 2,3,7-trimethyl-4-oxoquinazoline-6-carboxylate
CID 170904363
ethyl 6-(2-aminophenyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 639609
ethyl 6-(4-hydroxyphenyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 14666330
ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76852650
ethyl 2-methyl-5-oxo-6-(2-phenylethyl)-1,6-naphthyridine-3-carboxylate
CID 14666346
ethyl 7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490277
ethyl 1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 47008966
ethyl 1,8-dimethyl-2-oxopyrido[2,3-d]pyridazine-3-carboxylate
CID 169147097
ethyl 5-ethyl-2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]thiophene-3-carboxylate
CID 135681106
ethyl 4-[(4-oxo-3-prop-2-enyl-2-prop-2-enylimino-1,3-thiazine-6-carbonyl)amino]benzoate
CID 4656655

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate?
The IUPAC name of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate (CID 3067750) is ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate.
What is the SMILES notation for ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate?
The canonical SMILES for ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate is C=CC/N=c1\sc2nc(C)c(C(=O)OCC)cc2c(=O)n1C.
What is the InChIKey of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate?
The InChIKey is BQBXTQTZKYRLJM-NXVVXOECSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-5-7-16-15-18(4)13(19)11-8-10(14(20)21-6-2)9(3)17-12(11)22-15/h5,8H,1,6-7H2,2-4H3/b16-15-.
What are the key properties of ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate?
ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-4-oxo-2-prop-2-enyliminopyrido[3,2-e][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 3067750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).