methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate

C12H7ClN2O3S — CID 87294718

IUPACmethyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1ncc2c(sc3c(Cl)nccc32)c1O
InChIInChI=1S/C12H7ClN2O3S/c1-18-12(17)7-8(16)9-6(4-15-7)5-2-3-14-11(13)10(5)19-9/h2-4,16H,1H3
InChIKeyOAIQWCDCYKZMSE-UHFFFAOYSA-N
MW294.72 g/mol
LogP2.99
Rot. Bonds1

About methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate

methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate (PubChem CID 87294718) has the molecular formula C12H7ClN2O3S and a molecular weight of 294.72 g/mol. Its IUPAC name is methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate
PubChem CID87294718
Molecular FormulaC12H7ClN2O3S
Molecular Weight294.72 g/mol
Exact Mass293.99
IUPAC Namemethyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate
SMILESCOC(=O)c1ncc2c(sc3c(Cl)nccc32)c1O
InChIInChI=1S/C12H7ClN2O3S/c1-18-12(17)7-8(16)9-6(4-15-7)5-2-3-14-11(13)10(5)19-9/h2-4,16H,1H3
InChIKeyOAIQWCDCYKZMSE-UHFFFAOYSA-N
XLogP2.99
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
The IUPAC name of methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate (CID 87294718) is methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate.
What is the SMILES notation for methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
The canonical SMILES for methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate is COC(=O)c1ncc2c(sc3c(Cl)nccc32)c1O.
What is the InChIKey of methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
The InChIKey is OAIQWCDCYKZMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3S/c1-18-12(17)7-8(16)9-6(4-15-7)5-2-3-14-11(13)10(5)19-9/h2-4,16H,1H3.
What are the key properties of methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate?
methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate has a molecular weight of 294.72 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-6-hydroxy-8-thia-4,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 87294718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).