ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate

C21H18ClN3O3S2 — CID 58677914

IUPACethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(-n2cnc3c(sc4nc(C)cc(C)c43)c2=O)ccc1Cl
InChIInChI=1S/C21H18ClN3O3S2/c1-4-28-16(26)9-29-15-8-13(5-6-14(15)22)25-10-23-18-17-11(2)7-12(3)24-20(17)30-19(18)21(25)27/h5-8,10H,4,9H2,1-3H3
InChIKeyCLBVKTYHWODVPV-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.92
Rot. Bonds5

About ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate

ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate (PubChem CID 58677914) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate
PubChem CID58677914
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Nameethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(-n2cnc3c(sc4nc(C)cc(C)c43)c2=O)ccc1Cl
InChIInChI=1S/C21H18ClN3O3S2/c1-4-28-16(26)9-29-15-8-13(5-6-14(15)22)25-10-23-18-17-11(2)7-12(3)24-20(17)30-19(18)21(25)27/h5-8,10H,4,9H2,1-3H3
InChIKeyCLBVKTYHWODVPV-UHFFFAOYSA-N
XLogP4.92
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate (CID 58677914) is ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate is CCOC(=O)CSc1cc(-n2cnc3c(sc4nc(C)cc(C)c43)c2=O)ccc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate?
The InChIKey is CLBVKTYHWODVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-4-28-16(26)9-29-15-8-13(5-6-14(15)22)25-10-23-18-17-11(2)7-12(3)24-20(17)30-19(18)21(25)27/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate?
ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate has a molecular weight of 459.98 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate is sourced from PubChem (CID 58677914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).