4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid

C23H24N2O2S — CID 10524574

IUPAC4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21
InChIInChI=1S/C23H24N2O2S/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
InChIKeyPIFBVNOZZDELKU-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.92
Rot. Bonds3

About 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid

4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid (PubChem CID 10524574) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid
PubChem CID10524574
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21
InChIInChI=1S/C23H24N2O2S/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27)
InChIKeyPIFBVNOZZDELKU-UHFFFAOYSA-N
XLogP5.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid?
The IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid (CID 10524574) is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21.
What is the InChIKey of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid?
The InChIKey is PIFBVNOZZDELKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-22(2)9-10-23(3,4)20-19(22)24-12-17(25-20)18-11-16(13-28-18)14-5-7-15(8-6-14)21(26)27/h5-8,11-13H,9-10H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid?
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid has a molecular weight of 392.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)thiophen-3-yl]benzoic acid is sourced from PubChem (CID 10524574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).