2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid

C19H19NO2S — CID 66604542

IUPAC2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
SMILESCc1ccc(-c2c(C(C)C(=O)O)c(C)nc3scc(C)c23)cc1
InChIInChI=1S/C19H19NO2S/c1-10-5-7-14(8-6-10)17-15-11(2)9-23-18(15)20-13(4)16(17)12(3)19(21)22/h5-9,12H,1-4H3,(H,21,22)
InChIKeySYCYGEVWRGRANG-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.08
Rot. Bonds3

About 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid

2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid (PubChem CID 66604542) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
PubChem CID66604542
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
SMILESCc1ccc(-c2c(C(C)C(=O)O)c(C)nc3scc(C)c23)cc1
InChIInChI=1S/C19H19NO2S/c1-10-5-7-14(8-6-10)17-15-11(2)9-23-18(15)20-13(4)16(17)12(3)19(21)22/h5-9,12H,1-4H3,(H,21,22)
InChIKeySYCYGEVWRGRANG-UHFFFAOYSA-N
XLogP5.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid (CID 66604542) is 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid is Cc1ccc(-c2c(C(C)C(=O)O)c(C)nc3scc(C)c23)cc1.
What is the InChIKey of 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
The InChIKey is SYCYGEVWRGRANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-10-5-7-14(8-6-10)17-15-11(2)9-23-18(15)20-13(4)16(17)12(3)19(21)22/h5-9,12H,1-4H3,(H,21,22).
What are the key properties of 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid?
2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 66604542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).