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

C14H14ClNO2S — CID 14836292

IUPACethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C14H14ClNO2S/c1-2-18-14(17)13-9-7-16-6-5-8-10(15)3-4-11(19-13)12(8)9/h3-4,16H,2,5-7H2,1H3
InChIKeyPMVUGFDSJKJXDK-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.38
Rot. Bonds2

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

ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (PubChem CID 14836292) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
PubChem CID14836292
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Nameethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C14H14ClNO2S/c1-2-18-14(17)13-9-7-16-6-5-8-10(15)3-4-11(19-13)12(8)9/h3-4,16H,2,5-7H2,1H3
InChIKeyPMVUGFDSJKJXDK-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The IUPAC name of ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate (CID 14836292) is ethyl 7-chloro-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-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is CCOC(=O)c1sc2ccc(Cl)c3c2c1CNCC3.
What is the InChIKey of ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
The InChIKey is PMVUGFDSJKJXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-2-18-14(17)13-9-7-16-6-5-8-10(15)3-4-11(19-13)12(8)9/h3-4,16H,2,5-7H2,1H3.
What are the key properties of ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate?
ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate has a molecular weight of 295.79 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxylate is sourced from PubChem (CID 14836292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).