4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one

C12H14N4O2S — CID 139214514

IUPAC4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one
SMILESCC1(C)Cc2c(sc3c2C(=O)N2C=NNC2N3)CO1
InChIInChI=1S/C12H14N4O2S/c1-12(2)3-6-7(4-18-12)19-9-8(6)10(17)16-5-13-15-11(16)14-9/h5,11,14-15H,3-4H2,1-2H3
InChIKeyMTHDCMCZLJTTDZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.30
Rot. Bonds

About 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one

4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one (PubChem CID 139214514) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one.

Molecular Properties

Compound Name4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one
PubChem CID139214514
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one
SMILESCC1(C)Cc2c(sc3c2C(=O)N2C=NNC2N3)CO1
InChIInChI=1S/C12H14N4O2S/c1-12(2)3-6-7(4-18-12)19-9-8(6)10(17)16-5-13-15-11(16)14-9/h5,11,14-15H,3-4H2,1-2H3
InChIKeyMTHDCMCZLJTTDZ-UHFFFAOYSA-N
XLogP1.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one?
The IUPAC name of 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one (CID 139214514) is 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one.
What is the SMILES notation for 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one?
The canonical SMILES for 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one is CC1(C)Cc2c(sc3c2C(=O)N2C=NNC2N3)CO1.
What is the InChIKey of 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one?
The InChIKey is MTHDCMCZLJTTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-12(2)3-6-7(4-18-12)19-9-8(6)10(17)16-5-13-15-11(16)14-9/h5,11,14-15H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one?
4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one has a molecular weight of 278.34 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),13-trien-16-one is sourced from PubChem (CID 139214514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).