ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate

C14H14N2O3S2 — CID 694417

IUPACethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
SMILESCCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12
InChIInChI=1S/C14H14N2O3S2/c1-4-19-10(17)5-9-6-20-14-15-12-11(13(18)16(9)14)7(2)8(3)21-12/h6H,4-5H2,1-3H3
InChIKeyYCTLGIIOLPUZOS-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.69
Rot. Bonds3

About ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate

ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate (PubChem CID 694417) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
PubChem CID694417
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Nameethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate
SMILESCCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12
InChIInChI=1S/C14H14N2O3S2/c1-4-19-10(17)5-9-6-20-14-15-12-11(13(18)16(9)14)7(2)8(3)21-12/h6H,4-5H2,1-3H3
InChIKeyYCTLGIIOLPUZOS-UHFFFAOYSA-N
XLogP2.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate with MolForge

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Related Compounds

ethyl 3-(2-ethoxy-2-oxoethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16784918
2-(4,5-dimethyl-7-oxo-3,10-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8,11-tetraen-12-yl)acetic acid
CID 962641
ethyl 2-[5-amino-6-(furan-2-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
CID 82068757
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
CID 82771268
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 10592325
N,N-diethyl-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23410608
ethyl 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetate
CID 141454205
ethyl 3-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 16637338
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905039
ethyl 5,6-dimethyl-4-oxothieno[2,3-d][1,3]oxazine-2-carboxylate
CID 13121567
[2-(diethylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904979
11-(diethylaminomethyl)-4,5-dimethyl-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 171363171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate?
The IUPAC name of ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate (CID 694417) is ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate is CCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12.
What is the InChIKey of ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate?
The InChIKey is YCTLGIIOLPUZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-4-19-10(17)5-9-6-20-14-15-12-11(13(18)16(9)14)7(2)8(3)21-12/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate?
ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate has a molecular weight of 322.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-2-oxo-6,10-dithia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-12-yl)acetate is sourced from PubChem (CID 694417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).