12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one

C24H22N2OS — CID 56835073

IUPAC12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC(=O)CSC3c1ccc(C)cc1
InChIInChI=1S/C24H22N2OS/c1-3-26-19-7-5-4-6-17(19)22-20(26)13-12-18-23(22)24(28-14-21(27)25-18)16-10-8-15(2)9-11-16/h4-13,24H,3,14H2,1-2H3,(H,25,27)
InChIKeyGVAWDUHHSFZVDB-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.90
Rot. Bonds2

About 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one

12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one (PubChem CID 56835073) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one.

Molecular Properties

Compound Name12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one
PubChem CID56835073
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC(=O)CSC3c1ccc(C)cc1
InChIInChI=1S/C24H22N2OS/c1-3-26-19-7-5-4-6-17(19)22-20(26)13-12-18-23(22)24(28-14-21(27)25-18)16-10-8-15(2)9-11-16/h4-13,24H,3,14H2,1-2H3,(H,25,27)
InChIKeyGVAWDUHHSFZVDB-UHFFFAOYSA-N
XLogP5.90
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-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

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one?
The IUPAC name of 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one (CID 56835073) is 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one.
What is the SMILES notation for 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one?
The canonical SMILES for 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one is CCn1c2ccccc2c2c3c(ccc21)NC(=O)CSC3c1ccc(C)cc1.
What is the InChIKey of 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one?
The InChIKey is GVAWDUHHSFZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-3-26-19-7-5-4-6-17(19)22-20(26)13-12-18-23(22)24(28-14-21(27)25-18)16-10-8-15(2)9-11-16/h4-13,24H,3,14H2,1-2H3,(H,25,27).
What are the key properties of 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one?
12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one has a molecular weight of 386.52 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-3-(4-methylphenyl)-4-thia-7,12-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13,15,17-hexaen-6-one is sourced from PubChem (CID 56835073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).