ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

C16H16N2O4S — CID 4618031

IUPACethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCCOC(=O)C1C2c3ccccc3OC1(C)N=C1SCC(=O)N12
InChIInChI=1S/C16H16N2O4S/c1-3-21-14(20)12-13-9-6-4-5-7-10(9)22-16(12,2)17-15-18(13)11(19)8-23-15/h4-7,12-13H,3,8H2,1-2H3
InChIKeyUVGHDRGQXQVMNW-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.96
Rot. Bonds2

About ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate

ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (PubChem CID 4618031) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.

Molecular Properties

Compound Nameethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
PubChem CID4618031
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
SMILESCCOC(=O)C1C2c3ccccc3OC1(C)N=C1SCC(=O)N12
InChIInChI=1S/C16H16N2O4S/c1-3-21-14(20)12-13-9-6-4-5-7-10(9)22-16(12,2)17-15-18(13)11(19)8-23-15/h4-7,12-13H,3,8H2,1-2H3
InChIKeyUVGHDRGQXQVMNW-UHFFFAOYSA-N
XLogP1.96
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The IUPAC name of ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate (CID 4618031) is ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate.
What is the SMILES notation for ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The canonical SMILES for ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is CCOC(=O)C1C2c3ccccc3OC1(C)N=C1SCC(=O)N12.
What is the InChIKey of ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
The InChIKey is UVGHDRGQXQVMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-3-21-14(20)12-13-9-6-4-5-7-10(9)22-16(12,2)17-15-18(13)11(19)8-23-15/h4-7,12-13H,3,8H2,1-2H3.
What are the key properties of ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate?
ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate is sourced from PubChem (CID 4618031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).