5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C22H34FNO3S — CID 66613220

IUPAC5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(F)CCCN(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C22H34FNO3S/c1-14-8-10-16(11-9-14)20(25)24(12-6-7-15(2)23)17-13-18(22(3,4)5)28-19(17)21(26)27/h13-16H,6-12H2,1-5H3,(H,26,27)
InChIKeyLKMYTJDPVTYCED-UHFFFAOYSA-N
MW411.58 g/mol
LogP6.04
Rot. Bonds7

About 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 66613220) has the molecular formula C22H34FNO3S and a molecular weight of 411.58 g/mol. Its IUPAC name is 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID66613220
Molecular FormulaC22H34FNO3S
Molecular Weight411.58 g/mol
Exact Mass411.22
IUPAC Name5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(F)CCCN(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C22H34FNO3S/c1-14-8-10-16(11-9-14)20(25)24(12-6-7-15(2)23)17-13-18(22(3,4)5)28-19(17)21(26)27/h13-16H,6-12H2,1-5H3,(H,26,27)
InChIKeyLKMYTJDPVTYCED-UHFFFAOYSA-N
XLogP6.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 66613220) is 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC(F)CCCN(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is LKMYTJDPVTYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO3S/c1-14-8-10-16(11-9-14)20(25)24(12-6-7-15(2)23)17-13-18(22(3,4)5)28-19(17)21(26)27/h13-16H,6-12H2,1-5H3,(H,26,27).
What are the key properties of 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 411.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[4-fluoropentyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 66613220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).