ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

C14H14N2O2S — CID 137384386

IUPACethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccncc1NCC2
InChIInChI=1S/C14H14N2O2S/c1-2-18-14(17)12-7-9-3-6-16-11-8-15-5-4-10(11)13(9)19-12/h4-5,7-8,16H,2-3,6H2,1H3
InChIKeyNEMSVOMSNBQPQV-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.95
Rot. Bonds2

About ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate

ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (PubChem CID 137384386) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
PubChem CID137384386
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Nameethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
SMILESCCOC(=O)c1cc2c(s1)-c1ccncc1NCC2
InChIInChI=1S/C14H14N2O2S/c1-2-18-14(17)12-7-9-3-6-16-11-8-15-5-4-10(11)13(9)19-12/h4-5,7-8,16H,2-3,6H2,1H3
InChIKeyNEMSVOMSNBQPQV-UHFFFAOYSA-N
XLogP2.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The IUPAC name of ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate (CID 137384386) is ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The canonical SMILES for ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is CCOC(=O)c1cc2c(s1)-c1ccncc1NCC2.
What is the InChIKey of ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
The InChIKey is NEMSVOMSNBQPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-18-14(17)12-7-9-3-6-16-11-8-15-5-4-10(11)13(9)19-12/h4-5,7-8,16H,2-3,6H2,1H3.
What are the key properties of ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate?
ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate has a molecular weight of 274.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate is sourced from PubChem (CID 137384386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).