ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate

C16H16N2O2S — CID 15158033

IUPACethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(C#N)c3c2c1CN(C)CC3
InChIInChI=1S/C16H16N2O2S/c1-3-20-16(19)15-12-9-18(2)7-6-11-10(8-17)4-5-13(21-15)14(11)12/h4-5H,3,6-7,9H2,1-2H3
InChIKeyQWZXWKRRHMSNLI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.94
Rot. Bonds2

About ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate

ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (PubChem CID 15158033) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
PubChem CID15158033
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(C#N)c3c2c1CN(C)CC3
InChIInChI=1S/C16H16N2O2S/c1-3-20-16(19)15-12-9-18(2)7-6-11-10(8-17)4-5-13(21-15)14(11)12/h4-5H,3,6-7,9H2,1-2H3
InChIKeyQWZXWKRRHMSNLI-UHFFFAOYSA-N
XLogP2.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate 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 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate
CID 15158023
methyl 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
CID 14836268
ethyl 3-amino-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 171987495
ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
CID 14836292
ethyl 2-[(4-cyanobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973280
7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 14836289
ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
CID 11484505
2-(7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)-N,N-dimethylacetamide
CID 139787132
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5146460
ethyl 1-[(3-cyanophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 82585845

Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The IUPAC name of ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (CID 15158033) is ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.
What is the SMILES notation for ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The canonical SMILES for ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is CCOC(=O)c1sc2ccc(C#N)c3c2c1CN(C)CC3.
What is the InChIKey of ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The InChIKey is QWZXWKRRHMSNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-20-16(19)15-12-9-18(2)7-6-11-10(8-17)4-5-13(21-15)14(11)12/h4-5H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyano-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is sourced from PubChem (CID 15158033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).