5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H25N3OS — CID 3117389

IUPAC5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(C(C)(C)C)cc2)N3)C1
InChIInChI=1S/C20H25N3OS/c1-20(2,3)13-7-5-12(6-8-13)17-21-18(24)16-14-9-10-23(4)11-15(14)25-19(16)22-17/h5-8,17,22H,9-11H2,1-4H3,(H,21,24)
InChIKeyYFIKUQIKOOFHRW-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.89
Rot. Bonds1

About 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3117389) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3117389
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2ccc(C(C)(C)C)cc2)N3)C1
InChIInChI=1S/C20H25N3OS/c1-20(2,3)13-7-5-12(6-8-13)17-21-18(24)16-14-9-10-23(4)11-15(14)25-19(16)22-17/h5-8,17,22H,9-11H2,1-4H3,(H,21,24)
InChIKeyYFIKUQIKOOFHRW-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-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

3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825264
1-[(3-fluorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 15989070
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 658850
N,N-diethyl-5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
2-(2-fluorophenyl)-5,6-dimethyl-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 4269377
1-(3-Carbamoyl-5-(4-(piperidin-1-ylmethyl)phenyl)thiophen-2-yl)urea
CID 10109058
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(piperidine-1-carbonyl)phenyl)thiophen-2-yl)urea
CID 11236402
1-Ethyl-3-[3-[4-(2-ethyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 16049349
N-(3-{[4-(2-isopropyl-1-oxo-2,7-diazaspiro[4.5]dec-7-yl)piperidin-1-yl]carbonyl}-1-benzothien-2-yl)-N'-methylurea
CID 16049422
1-(3-Carbamoyl-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)thiophen-2-yl)urea
CID 21914398

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3117389) is 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2ccc(C(C)(C)C)cc2)N3)C1.
What is the InChIKey of 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is YFIKUQIKOOFHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-20(2,3)13-7-5-12(6-8-13)17-21-18(24)16-14-9-10-23(4)11-15(14)25-19(16)22-17/h5-8,17,22H,9-11H2,1-4H3,(H,21,24).
What are the key properties of 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 355.51 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3117389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).