ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C16H20N2O3S — CID 3239190

IUPACethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3
InChIInChI=1S/C16H20N2O3S/c1-4-21-16(20)13-10(3)12-14(22-13)17-11-6-5-9(2)7-8-18(11)15(12)19/h9H,4-8H2,1-3H3
InChIKeyYMDMAOJFSHFBBN-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.92
Rot. Bonds2

About ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 3239190) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
PubChem CID3239190
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3
InChIInChI=1S/C16H20N2O3S/c1-4-21-16(20)13-10(3)12-14(22-13)17-11-6-5-9(2)7-8-18(11)15(12)19/h9H,4-8H2,1-3H3
InChIKeyYMDMAOJFSHFBBN-UHFFFAOYSA-N
XLogP2.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 8537250
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583899
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583616
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583893
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 9076488
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 51483047
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583590
ethyl 1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carbonyl)piperidine-3-carboxylate
CID 22520784
[2-(1-methylpyrazol-4-yl)-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 71929898
(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 18288773
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583633

Frequently Asked Questions

What is the IUPAC name of ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 3239190) is ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3.
What is the InChIKey of ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is YMDMAOJFSHFBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-21-16(20)13-10(3)12-14(22-13)17-11-6-5-9(2)7-8-18(11)15(12)19/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,12-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 3239190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).