4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid

C25H35NO4S — CID 70284589

IUPAC4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1c(C)csc1OC
InChIInChI=1S/C25H35NO4S/c1-7-8-9-10-17(22-16(2)15-31-24(22)30-6)14-21(27)26-20-13-18(23(28)29)11-12-19(20)25(3,4)5/h11-13,15,17H,7-10,14H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyXZDZNEUBOMYAFH-UHFFFAOYSA-N
MW445.63 g/mol
LogP6.75
Rot. Bonds10

About 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid

4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid (PubChem CID 70284589) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
PubChem CID70284589
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid
SMILESCCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1c(C)csc1OC
InChIInChI=1S/C25H35NO4S/c1-7-8-9-10-17(22-16(2)15-31-24(22)30-6)14-21(27)26-20-13-18(23(28)29)11-12-19(20)25(3,4)5/h11-13,15,17H,7-10,14H2,1-6H3,(H,26,27)(H,28,29)
InChIKeyXZDZNEUBOMYAFH-UHFFFAOYSA-N
XLogP6.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid?
The IUPAC name of 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid (CID 70284589) is 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid.
What is the SMILES notation for 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid?
The canonical SMILES for 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid is CCCCCC(CC(=O)Nc1cc(C(=O)O)ccc1C(C)(C)C)c1c(C)csc1OC.
What is the InChIKey of 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid?
The InChIKey is XZDZNEUBOMYAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-7-8-9-10-17(22-16(2)15-31-24(22)30-6)14-21(27)26-20-13-18(23(28)29)11-12-19(20)25(3,4)5/h11-13,15,17H,7-10,14H2,1-6H3,(H,26,27)(H,28,29).
What are the key properties of 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid?
4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid has a molecular weight of 445.63 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[3-(2-methoxy-4-methylthiophen-3-yl)octanoylamino]benzoic acid is sourced from PubChem (CID 70284589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).