4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid

C23H25NO3S — CID 66597514

IUPAC4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
SMILESCOCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C23H25NO3S/c1-13-7-9-15(10-8-13)20-19(17(23(25)26)11-12-27-3)14(2)24-22-21(20)16-5-4-6-18(16)28-22/h7-10,17H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyZUHYWTZKIKOYKD-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.27
Rot. Bonds6

About 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid

4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid (PubChem CID 66597514) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
PubChem CID66597514
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
SMILESCOCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C23H25NO3S/c1-13-7-9-15(10-8-13)20-19(17(23(25)26)11-12-27-3)14(2)24-22-21(20)16-5-4-6-18(16)28-22/h7-10,17H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyZUHYWTZKIKOYKD-UHFFFAOYSA-N
XLogP5.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid 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

2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
CID 66597277
2-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66597323
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 8966730
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 160592959
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate
CID 140577623
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid?
The IUPAC name of 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid (CID 66597514) is 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid?
The canonical SMILES for 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid is COCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3.
What is the InChIKey of 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid?
The InChIKey is ZUHYWTZKIKOYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-13-7-9-15(10-8-13)20-19(17(23(25)26)11-12-27-3)14(2)24-22-21(20)16-5-4-6-18(16)28-22/h7-10,17H,4-6,11-12H2,1-3H3,(H,25,26).
What are the key properties of 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid?
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid has a molecular weight of 395.52 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid is sourced from PubChem (CID 66597514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).