2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid

C23H21NO5S — CID 166597857

IUPAC2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid
SMILESCCOc1cc2c3c(c1)C(CSc1ccccc1C(=O)O)=CC(C)(C)N3C(=O)C2=O
InChIInChI=1S/C23H21NO5S/c1-4-29-14-9-16-13(12-30-18-8-6-5-7-15(18)22(27)28)11-23(2,3)24-19(16)17(10-14)20(25)21(24)26/h5-11H,4,12H2,1-3H3,(H,27,28)
InChIKeyMKCOBJXIIGELDN-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.28
Rot. Bonds6

About 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid

2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid (PubChem CID 166597857) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid
PubChem CID166597857
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid
SMILESCCOc1cc2c3c(c1)C(CSc1ccccc1C(=O)O)=CC(C)(C)N3C(=O)C2=O
InChIInChI=1S/C23H21NO5S/c1-4-29-14-9-16-13(12-30-18-8-6-5-7-15(18)22(27)28)11-23(2,3)24-19(16)17(10-14)20(25)21(24)26/h5-11H,4,12H2,1-3H3,(H,27,28)
InChIKeyMKCOBJXIIGELDN-UHFFFAOYSA-N
XLogP4.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid with MolForge

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Related Compounds

2-[[6-fluoro-11,11-dimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl]methylsulfanyl]benzoic acid
CID 171152267
6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 171152239
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
CID 3610991
(3Z)-6-ethoxy-9,11,11-trimethyl-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 164664507
9-(bromomethyl)-11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
CID 66490742
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
CID 155540310
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 2942949

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid (CID 166597857) is 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid is CCOc1cc2c3c(c1)C(CSc1ccccc1C(=O)O)=CC(C)(C)N3C(=O)C2=O.
What is the InChIKey of 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid?
The InChIKey is MKCOBJXIIGELDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-4-29-14-9-16-13(12-30-18-8-6-5-7-15(18)22(27)28)11-23(2,3)24-19(16)17(10-14)20(25)21(24)26/h5-11H,4,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid?
2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-11,11-dimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-9-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 166597857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).