4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione

C18H19NO2S — CID 15895735

IUPAC4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
SMILESCC1(C)CC2=C(C(=O)CC3c4ccccc4CCN23)C(=O)S1
InChIInChI=1S/C18H19NO2S/c1-18(2)10-14-16(17(21)22-18)15(20)9-13-12-6-4-3-5-11(12)7-8-19(13)14/h3-6,13H,7-10H2,1-2H3
InChIKeyGJMSFSMOAHGMOB-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.25
Rot. Bonds

About 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione

4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione (PubChem CID 15895735) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione.

Molecular Properties

Compound Name4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
PubChem CID15895735
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
SMILESCC1(C)CC2=C(C(=O)CC3c4ccccc4CCN23)C(=O)S1
InChIInChI=1S/C18H19NO2S/c1-18(2)10-14-16(17(21)22-18)15(20)9-13-12-6-4-3-5-11(12)7-8-19(13)14/h3-6,13H,7-10H2,1-2H3
InChIKeyGJMSFSMOAHGMOB-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

13,14-dimethoxy-4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione
CID 15895736
[(Z)-[(11bR)-3,3-dimethyl-1-oxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-ylidene]amino]thiourea
CID 7076852
(3S,13E)-13-hydroxyimino-3-methyl-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one;hydrochloride
CID 52993234
13-hydroxyimino-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3828929
(3E,11bR)-3-(dimethylaminomethylidene)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 1478903
1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3702529
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
2,3,4,6,7,11b,12,13-octahydroisoquinolino[2,1-a]quinolin-1-one
CID 23265389
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
(4S,10R)-4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one
CID 933532
(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 933517
[(Z)-[(11bS)-1-oxo-3,4,6,7,11b,12-hexahydro-2H-isoquinolino[2,1-a]quinolin-13-ylidene]amino]urea
CID 6546115

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione?
The IUPAC name of 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione (CID 15895735) is 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione.
What is the SMILES notation for 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione?
The canonical SMILES for 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione is CC1(C)CC2=C(C(=O)CC3c4ccccc4CCN23)C(=O)S1.
What is the InChIKey of 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione?
The InChIKey is GJMSFSMOAHGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-18(2)10-14-16(17(21)22-18)15(20)9-13-12-6-4-3-5-11(12)7-8-19(13)14/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione?
4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione has a molecular weight of 313.42 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-thia-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione is sourced from PubChem (CID 15895735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).