ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate

C15H15NO2S — CID 61385445

IUPACethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CCCc1ccccc1-2
InChIInChI=1S/C15H15NO2S/c1-2-18-15(17)14-16-13-11-8-4-3-6-10(11)7-5-9-12(13)19-14/h3-4,6,8H,2,5,7,9H2,1H3
InChIKeyDMELNRWMPWZJLS-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.48
Rot. Bonds2

About ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate

ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate (PubChem CID 61385445) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
PubChem CID61385445
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Nameethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CCCc1ccccc1-2
InChIInChI=1S/C15H15NO2S/c1-2-18-15(17)14-16-13-11-8-4-3-6-10(11)7-5-9-12(13)19-14/h3-4,6,8H,2,5,7,9H2,1H3
InChIKeyDMELNRWMPWZJLS-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate with MolForge

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Related Compounds

N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
1-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)butan-1-amine
CID 61338400
ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 2807516
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 5-methyl-4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 61385398
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 61385455
ethyl 3,4-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-5-carboxylate
CID 164806552
ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
CID 1049198
ethyl 4-amino-13-methyl-5-thia-3,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 155810606
ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 165180301
2-amino-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 39177725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate?
The IUPAC name of ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate (CID 61385445) is ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate?
The canonical SMILES for ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate is CCOC(=O)c1nc2c(s1)CCCc1ccccc1-2.
What is the InChIKey of ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate?
The InChIKey is DMELNRWMPWZJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-18-15(17)14-16-13-11-8-4-3-6-10(11)7-5-9-12(13)19-14/h3-4,6,8H,2,5,7,9H2,1H3.
What are the key properties of ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate?
ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate has a molecular weight of 273.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 61385445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).