ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate

C15H15N5O4S — CID 39341335

IUPACethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-n2cnnc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C15H15N5O4S/c1-2-24-11(21)6-19-14-12(9-4-3-5-10(9)25-14)13(22)20(15(19)23)18-7-16-17-8-18/h7-8H,2-6H2,1H3
InChIKeySRJNKTYVRDUVEL-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.18
Rot. Bonds4

About ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate

ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate (PubChem CID 39341335) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
PubChem CID39341335
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Nameethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-n2cnnc2)c(=O)c2c3c(sc21)CCC3
InChIInChI=1S/C15H15N5O4S/c1-2-24-11(21)6-19-14-12(9-4-3-5-10(9)25-14)13(22)20(15(19)23)18-7-16-17-8-18/h7-8H,2-6H2,1H3
InChIKeySRJNKTYVRDUVEL-UHFFFAOYSA-N
XLogP0.18
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
benzyl 2-(11-benzyl-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)acetate
CID 22429228
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
ethyl 2-[3-[(4S)-2,2-dimethyloxan-4-yl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetate
CID 42582229
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate
CID 176891733
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 2076399
3-(2-methoxyethyl)-1-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829428
2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]-N,N-diethylacetamide
CID 15989231
9-[2-(4-bromophenyl)-2-oxoethyl]-11-(4-ethylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate?
The IUPAC name of ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate (CID 39341335) is ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate.
What is the SMILES notation for ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate?
The canonical SMILES for ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate is CCOC(=O)Cn1c(=O)n(-n2cnnc2)c(=O)c2c3c(sc21)CCC3.
What is the InChIKey of ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate?
The InChIKey is SRJNKTYVRDUVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-2-24-11(21)6-19-14-12(9-4-3-5-10(9)25-14)13(22)20(15(19)23)18-7-16-17-8-18/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate?
ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate has a molecular weight of 361.38 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10,12-dioxo-11-(1,2,4-triazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetate is sourced from PubChem (CID 39341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).