ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate

C12H9ClN2O3S — CID 90481542

IUPACethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1sc2c(nc3ccc(Cl)cn32)c1O
InChIInChI=1S/C12H9ClN2O3S/c1-2-18-12(17)10-9(16)8-11(19-10)15-5-6(13)3-4-7(15)14-8/h3-5,16H,2H2,1H3
InChIKeyUQOYFRCCCCLMJA-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.08
Rot. Bonds2

About ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate

ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate (PubChem CID 90481542) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate
PubChem CID90481542
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Nameethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1sc2c(nc3ccc(Cl)cn32)c1O
InChIInChI=1S/C12H9ClN2O3S/c1-2-18-12(17)10-9(16)8-11(19-10)15-5-6(13)3-4-7(15)14-8/h3-5,16H,2H2,1H3
InChIKeyUQOYFRCCCCLMJA-UHFFFAOYSA-N
XLogP3.08
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate?
The IUPAC name of ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate (CID 90481542) is ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate?
The canonical SMILES for ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate is CCOC(=O)c1sc2c(nc3ccc(Cl)cn32)c1O.
What is the InChIKey of ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate?
The InChIKey is UQOYFRCCCCLMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-2-18-12(17)10-9(16)8-11(19-10)15-5-6(13)3-4-7(15)14-8/h3-5,16H,2H2,1H3.
What are the key properties of ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate?
ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate has a molecular weight of 296.74 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-chloro-5-hydroxy-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylate is sourced from PubChem (CID 90481542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).