ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate

C15H12N2O3S3 — CID 632501

IUPACethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2ccsc2c2c(C#N)c(SC)sc21
InChIInChI=1S/C15H12N2O3S3/c1-3-20-10(18)7-17-13(19)8-4-5-22-12(8)11-9(6-16)15(21-2)23-14(11)17/h4-5H,3,7H2,1-2H3
InChIKeyWFRHEMCKMZPVPV-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.43
Rot. Bonds4

About ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate

ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate (PubChem CID 632501) has the molecular formula C15H12N2O3S3 and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate
PubChem CID632501
Molecular FormulaC15H12N2O3S3
Molecular Weight364.47 g/mol
Exact Mass364.00
IUPAC Nameethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c2ccsc2c2c(C#N)c(SC)sc21
InChIInChI=1S/C15H12N2O3S3/c1-3-20-10(18)7-17-13(19)8-4-5-22-12(8)11-9(6-16)15(21-2)23-14(11)17/h4-5H,3,7H2,1-2H3
InChIKeyWFRHEMCKMZPVPV-UHFFFAOYSA-N
XLogP3.43
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate with MolForge

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Related Compounds

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ethyl 3-cyano-2-[(5-methylthiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate?
The IUPAC name of ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate (CID 632501) is ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate.
What is the SMILES notation for ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate?
The canonical SMILES for ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate is CCOC(=O)Cn1c(=O)c2ccsc2c2c(C#N)c(SC)sc21.
What is the InChIKey of ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate?
The InChIKey is WFRHEMCKMZPVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S3/c1-3-20-10(18)7-17-13(19)8-4-5-22-12(8)11-9(6-16)15(21-2)23-14(11)17/h4-5H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate?
ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate has a molecular weight of 364.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(12-cyano-11-methylsulfanyl-7-oxo-3,10-dithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraen-8-yl)acetate is sourced from PubChem (CID 632501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).