11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C16H12N4O2S — CID 135654311

IUPAC11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-c2nc(C)c3c(n2)sc2c(=O)[nH]cnc23)cc1
InChIInChI=1S/C16H12N4O2S/c1-8-11-12-13(15(21)18-7-17-12)23-16(11)20-14(19-8)9-3-5-10(22-2)6-4-9/h3-7H,1-2H3,(H,17,18,21)
InChIKeyGCXSDDJERVYKFH-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.91
Rot. Bonds2

About 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 135654311) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID135654311
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-c2nc(C)c3c(n2)sc2c(=O)[nH]cnc23)cc1
InChIInChI=1S/C16H12N4O2S/c1-8-11-12-13(15(21)18-7-17-12)23-16(11)20-14(19-8)9-3-5-10(22-2)6-4-9/h3-7H,1-2H3,(H,17,18,21)
InChIKeyGCXSDDJERVYKFH-UHFFFAOYSA-N
XLogP2.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-methoxyphenyl)-5-methyl-3,6-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 135979275
2-(4-methoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 136668680
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11494754
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135453712
7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 135416680
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
9-(4-methoxyphenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135855684
4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135547750
13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135646612
2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711
4-(6-methoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one
CID 136692328
5-methoxy-4-(6-methyl-3-pyridinyl)-1H-pyrimidin-6-one
CID 136692798

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 135654311) is 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(-c2nc(C)c3c(n2)sc2c(=O)[nH]cnc23)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is GCXSDDJERVYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-8-11-12-13(15(21)18-7-17-12)23-16(11)20-14(19-8)9-3-5-10(22-2)6-4-9/h3-7H,1-2H3,(H,17,18,21).
What are the key properties of 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 324.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 135654311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).