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

C23H25NO3S — CID 66597519

IUPAC2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIInChI=1S/C23H25NO3S/c1-4-6-17(23(25)26)19-13(2)24-22-21(16-7-5-8-18(16)28-22)20(19)14-9-11-15(27-3)12-10-14/h9-12,17H,4-8H2,1-3H3,(H,25,26)
InChIKeyQZIQWJDCLMUNKE-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.74
Rot. Bonds6

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

2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid (PubChem CID 66597519) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid.

Molecular Properties

Compound Name2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
PubChem CID66597519
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3
InChIInChI=1S/C23H25NO3S/c1-4-6-17(23(25)26)19-13(2)24-22-21(16-7-5-8-18(16)28-22)20(19)14-9-11-15(27-3)12-10-14/h9-12,17H,4-8H2,1-3H3,(H,25,26)
InChIKeyQZIQWJDCLMUNKE-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid?
The IUPAC name of 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid (CID 66597519) is 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid.
What is the SMILES notation for 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid?
The canonical SMILES for 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(OC)cc1)CCC3.
What is the InChIKey of 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid?
The InChIKey is QZIQWJDCLMUNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-4-6-17(23(25)26)19-13(2)24-22-21(16-7-5-8-18(16)28-22)20(19)14-9-11-15(27-3)12-10-14/h9-12,17H,4-8H2,1-3H3,(H,25,26).
What are the key properties of 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid?
2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid has a molecular weight of 395.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(4-methoxyphenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid is sourced from PubChem (CID 66597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).