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

C27H26ClN3O2S — CID 42794495

IUPAC11-(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
SMILESCC(C)(CCl)C(=O)N1CCc2c(sc3ncn(Cc4ccc(-c5ccccc5)cc4)c(=O)c23)C1
InChIInChI=1S/C27H26ClN3O2S/c1-27(2,16-28)26(33)30-13-12-21-22(15-30)34-24-23(21)25(32)31(17-29-24)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3
InChIKeyUGCOOYDONVMPTC-UHFFFAOYSA-N
MW492.04 g/mol
LogP5.32
Rot. Bonds5

About 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

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 (PubChem CID 42794495) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID42794495
Molecular FormulaC27H26ClN3O2S
Molecular Weight492.04 g/mol
Exact Mass491.14
IUPAC Name11-(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
SMILESCC(C)(CCl)C(=O)N1CCc2c(sc3ncn(Cc4ccc(-c5ccccc5)cc4)c(=O)c23)C1
InChIInChI=1S/C27H26ClN3O2S/c1-27(2,16-28)26(33)30-13-12-21-22(15-30)34-24-23(21)25(32)31(17-29-24)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3
InChIKeyUGCOOYDONVMPTC-UHFFFAOYSA-N
XLogP5.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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

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
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-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
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
N,N-dimethyl-3-oxo-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42794486
11-[(E)-3-phenylprop-2-enoyl]-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 7225723
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
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCl)C(=O)N1CCc2c(sc3ncn(Cc4ccc(-c5ccccc5)cc4)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is UGCOOYDONVMPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c1-27(2,16-28)26(33)30-13-12-21-22(15-30)34-24-23(21)25(32)31(17-29-24)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 492.04 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42794495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).