3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C24H16ClN3O2S — CID 11155040

IUPAC3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C1c2ccncc2C2(c3ccc(Cl)cc3)N1CCN2C(=O)c1csc2ccccc12
InChIInChI=1S/C24H16ClN3O2S/c25-16-7-5-15(6-8-16)24-20-13-26-10-9-18(20)22(29)27(24)11-12-28(24)23(30)19-14-31-21-4-2-1-3-17(19)21/h1-10,13-14H,11-12H2
InChIKeyROINWXQEKNGUBF-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.76
Rot. Bonds2

About 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 11155040) has the molecular formula C24H16ClN3O2S and a molecular weight of 445.93 g/mol. Its IUPAC name is 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID11155040
Molecular FormulaC24H16ClN3O2S
Molecular Weight445.93 g/mol
Exact Mass445.07
IUPAC Name3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C1c2ccncc2C2(c3ccc(Cl)cc3)N1CCN2C(=O)c1csc2ccccc12
InChIInChI=1S/C24H16ClN3O2S/c25-16-7-5-15(6-8-16)24-20-13-26-10-9-18(20)22(29)27(24)11-12-28(24)23(30)19-14-31-21-4-2-1-3-17(19)21/h1-10,13-14H,11-12H2
InChIKeyROINWXQEKNGUBF-UHFFFAOYSA-N
XLogP4.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Related Compounds

2-(4-Chlorophenyl)-3-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11202412
2-(4-Chlorophenyl)-3-(thiophene-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11234853
2-(4-Chlorophenyl)-3-(4-fluorobenzoyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11246801
2-(4-Chlorophenyl)-3-(thiophene-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11383889
2-(4-Chlorophenyl)-3-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 11431426
2-(4-Chlorophenyl)-3-(1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 59025907
2-(4-Chlorophenyl)-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 59026024
(2S)-2-(4-chlorophenyl)-3-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 70807463
(2R)-2-(4-chlorophenyl)-3-(4-fluorobenzoyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 70807544
(2R)-2-(4-chlorophenyl)-3-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 118725579
2-(4-Chlorophenyl)-3-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
CID 59025955
N-(6-aminopyridin-3-yl)-N-(4-chlorophenethyl)benzo[b]thiophene-3-carboxamide
CID 44589705

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 11155040) is 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C1c2ccncc2C2(c3ccc(Cl)cc3)N1CCN2C(=O)c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is ROINWXQEKNGUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2S/c25-16-7-5-15(6-8-16)24-20-13-26-10-9-18(20)22(29)27(24)11-12-28(24)23(30)19-14-31-21-4-2-1-3-17(19)21/h1-10,13-14H,11-12H2.
What are the key properties of 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 445.93 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophene-3-carbonyl)-2-(4-chlorophenyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 11155040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).