ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C12H13N3O3S — CID 2816654

IUPACethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C12H13N3O3S/c1-2-18-12(17)15-4-3-7-8(5-15)19-11-9(7)10(16)13-6-14-11/h6H,2-5H2,1H3,(H,13,14,16)
InChIKeyUMHJGGWSNGIQLO-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.50
Rot. Bonds1

About ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 2816654) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID2816654
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1
InChIInChI=1S/C12H13N3O3S/c1-2-18-12(17)15-4-3-7-8(5-15)19-11-9(7)10(16)13-6-14-11/h6H,2-5H2,1H3,(H,13,14,16)
InChIKeyUMHJGGWSNGIQLO-UHFFFAOYSA-N
XLogP1.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

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Related Compounds

5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
ethyl 3-methyl-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(4H)-carboxylate
CID 2816749
5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
ethyl 3-(4-fluorobenzyl)-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(4H)-carboxylate
CID 2816652
3-Ethyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 800379
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid
CID 646263
6-Acetyl-2-amino-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxamide
CID 25219685
5-methyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxamide
CID 734348
8,11-Dithia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),5-trien-3-one
CID 9070841
Propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 734355
5-Methyl-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 735006
3-ethyl-2-(ethylsulfanyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 933821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 2816654) is ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is CCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1.
What is the InChIKey of ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is UMHJGGWSNGIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-18-12(17)15-4-3-7-8(5-15)19-11-9(7)10(16)13-6-14-11/h6H,2-5H2,1H3,(H,13,14,16).
What are the key properties of ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 2816654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).