(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione

C18H15N3O3S — CID 155811621

IUPAC(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione
SMILESCOc1ccc(/C=c2\[nH]c3nc4sc(C)c(C)c4c(=O)n3c2=O)cc1
InChIInChI=1S/C18H15N3O3S/c1-9-10(2)25-15-14(9)17(23)21-16(22)13(19-18(21)20-15)8-11-4-6-12(24-3)7-5-11/h4-8H,1-3H3,(H,19,20)/b13-8-
InChIKeyYGXNELDQRFNVLT-JYRVWZFOSA-N
MW353.40 g/mol
LogP1.77
Rot. Bonds2

About (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione

(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione (PubChem CID 155811621) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione.

Molecular Properties

Compound Name(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione
PubChem CID155811621
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione
SMILESCOc1ccc(/C=c2\[nH]c3nc4sc(C)c(C)c4c(=O)n3c2=O)cc1
InChIInChI=1S/C18H15N3O3S/c1-9-10(2)25-15-14(9)17(23)21-16(22)13(19-18(21)20-15)8-11-4-6-12(24-3)7-5-11/h4-8H,1-3H3,(H,19,20)/b13-8-
InChIKeyYGXNELDQRFNVLT-JYRVWZFOSA-N
XLogP1.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
4,5,12-trimethyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 101122728
2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131950554
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7766637
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
10-[[4-(dimethylamino)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 71966996
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazo[2,1-b]quinazoline-3,5-dione
CID 56694885
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018767
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6223832
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 1170085
6-(4-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,10(14)-tetraen-8-one
CID 16637395

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione?
The IUPAC name of (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione (CID 155811621) is (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione.
What is the SMILES notation for (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione?
The canonical SMILES for (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione is COc1ccc(/C=c2\[nH]c3nc4sc(C)c(C)c4c(=O)n3c2=O)cc1.
What is the InChIKey of (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione?
The InChIKey is YGXNELDQRFNVLT-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-9-10(2)25-15-14(9)17(23)21-16(22)13(19-18(21)20-15)8-11-4-6-12(24-3)7-5-11/h4-8H,1-3H3,(H,19,20)/b13-8-.
What are the key properties of (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione?
(11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione has a molecular weight of 353.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[(4-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,12-dione is sourced from PubChem (CID 155811621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).