11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H29N3O2S — CID 7350212

IUPAC11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(C)Cn1cnc2sc3c(c2c1=O)CCN(C(=O)c1ccc(C(C)(C)C)cc1)C3
InChIInChI=1S/C24H29N3O2S/c1-15(2)12-27-14-25-21-20(23(27)29)18-10-11-26(13-19(18)30-21)22(28)16-6-8-17(9-7-16)24(3,4)5/h6-9,14-15H,10-13H2,1-5H3
InChIKeyIAUOZFGVGZKLGI-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.61
Rot. Bonds3

About 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 7350212) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID7350212
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(C)Cn1cnc2sc3c(c2c1=O)CCN(C(=O)c1ccc(C(C)(C)C)cc1)C3
InChIInChI=1S/C24H29N3O2S/c1-15(2)12-27-14-25-21-20(23(27)29)18-10-11-26(13-19(18)30-21)22(28)16-6-8-17(9-7-16)24(3,4)5/h6-9,14-15H,10-13H2,1-5H3
InChIKeyIAUOZFGVGZKLGI-UHFFFAOYSA-N
XLogP4.61
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796023
11-(4-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795608
11-(4-fluorophenyl)sulfonyl-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794570
11-propanoyl-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796150
11-(3-chloro-2,2-dimethylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7406061
4-[2-(dimethylamino)ethyl]-11-(3,3-dimethylbutanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794432
4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794414
11-(4-butoxybenzoyl)-4-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794519
(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629635
11-(3-chloro-2,2-dimethylpropanoyl)-4-[2-(dimethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794433
11-(3-chloro-2,2-dimethylpropanoyl)-4-[(4-phenylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794495
11-(2-fluorobenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794478

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 7350212) is 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(C)Cn1cnc2sc3c(c2c1=O)CCN(C(=O)c1ccc(C(C)(C)C)cc1)C3.
What is the InChIKey of 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is IAUOZFGVGZKLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-15(2)12-27-14-25-21-20(23(27)29)18-10-11-26(13-19(18)30-21)22(28)16-6-8-17(9-7-16)24(3,4)5/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 423.58 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 7350212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).