methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate

C19H18N2O3S — CID 3742037

IUPACmethyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCC1
InChIInChI=1S/C19H18N2O3S/c1-24-16(23)11-21-15(22)10-20-18(12-6-3-2-4-7-12)17-13-8-5-9-14(13)25-19(17)21/h2-4,6-7H,5,8-11H2,1H3
InChIKeyOSJXRKUBBNZXIV-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate

methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate (PubChem CID 3742037) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
PubChem CID3742037
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
SMILESCOC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCC1
InChIInChI=1S/C19H18N2O3S/c1-24-16(23)11-21-15(22)10-20-18(12-6-3-2-4-7-12)17-13-8-5-9-14(13)25-19(17)21/h2-4,6-7H,5,8-11H2,1H3
InChIKeyOSJXRKUBBNZXIV-UHFFFAOYSA-N
XLogP2.59
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate?
The IUPAC name of methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate (CID 3742037) is methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate.
What is the SMILES notation for methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate?
The canonical SMILES for methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate is COC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1sc1c2CCC1.
What is the InChIKey of methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate?
The InChIKey is OSJXRKUBBNZXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-16(23)11-21-15(22)10-20-18(12-6-3-2-4-7-12)17-13-8-5-9-14(13)25-19(17)21/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate?
methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate has a molecular weight of 354.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate is sourced from PubChem (CID 3742037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).