(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H24N2O3S — CID 7144146

IUPAC(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1
InChIInChI=1S/C27H24N2O3S/c1-32-21-8-6-18(7-9-21)27(31)28-14-17-12-20(16-28)26-22(10-11-25(30)29(26)15-17)24-13-19-4-2-3-5-23(19)33-24/h2-11,13,17,20H,12,14-16H2,1H3/t17-,20+/m0/s1
InChIKeyFGMPJNVIQJGACG-FXAWDEMLSA-N
MW456.57 g/mol
LogP5.00
Rot. Bonds3

About (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144146) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7144146
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1
InChIInChI=1S/C27H24N2O3S/c1-32-21-8-6-18(7-9-21)27(31)28-14-17-12-20(16-28)26-22(10-11-25(30)29(26)15-17)24-13-19-4-2-3-5-23(19)33-24/h2-11,13,17,20H,12,14-16H2,1H3/t17-,20+/m0/s1
InChIKeyFGMPJNVIQJGACG-FXAWDEMLSA-N
XLogP5.00
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-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

Related Compounds

3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452376
(1R,9S)-11-(4-methoxybenzoyl)-3-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675107
(1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162850303
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
[2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium
CID 7144153
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144149
4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 162796624
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
(1R,9S)-3-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144101
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
3-(1-benzothiophen-2-yl)-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452390

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144146) is (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1.
What is the InChIKey of (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FGMPJNVIQJGACG-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-32-21-8-6-18(7-9-21)27(31)28-14-17-12-20(16-28)26-22(10-11-25(30)29(26)15-17)24-13-19-4-2-3-5-23(19)33-24/h2-11,13,17,20H,12,14-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 456.57 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-(1-benzothiophen-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).