11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C22H18N6OS — CID 2816071

IUPAC11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(N=Cc3cn(-c4ccccc4)nc3C)cnc12
InChIInChI=1S/C22H18N6OS/c1-13-9-14(2)25-21-18(13)19-20(30-21)22(29)28(12-23-19)24-10-16-11-27(26-15(16)3)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyFEMPIMNWMZEANR-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.00
Rot. Bonds3

About 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 2816071) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID2816071
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(N=Cc3cn(-c4ccccc4)nc3C)cnc12
InChIInChI=1S/C22H18N6OS/c1-13-9-14(2)25-21-18(13)19-20(30-21)22(29)28(12-23-19)24-10-16-11-27(26-15(16)3)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyFEMPIMNWMZEANR-UHFFFAOYSA-N
XLogP4.00
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 2816071) is 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(N=Cc3cn(-c4ccccc4)nc3C)cnc12.
What is the InChIKey of 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is FEMPIMNWMZEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-13-9-14(2)25-21-18(13)19-20(30-21)22(29)28(12-23-19)24-10-16-11-27(26-15(16)3)17-7-5-4-6-8-17/h4-12H,1-3H3.
What are the key properties of 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 414.49 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 2816071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).