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

C22H34FNO3S — CID 71101173

IUPAC5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(F)CC(C)N(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C22H34FNO3S/c1-13-7-9-16(10-8-13)20(25)24(15(3)11-14(2)23)17-12-18(22(4,5)6)28-19(17)21(26)27/h12-16H,7-11H2,1-6H3,(H,26,27)
InChIKeyQYCJJAZRGZKMEI-UHFFFAOYSA-N
MW411.58 g/mol
LogP6.04
Rot. Bonds6

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

5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 71101173) has the molecular formula C22H34FNO3S and a molecular weight of 411.58 g/mol. Its IUPAC name is 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID71101173
Molecular FormulaC22H34FNO3S
Molecular Weight411.58 g/mol
Exact Mass411.22
IUPAC Name5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCC(F)CC(C)N(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C22H34FNO3S/c1-13-7-9-16(10-8-13)20(25)24(15(3)11-14(2)23)17-12-18(22(4,5)6)28-19(17)21(26)27/h12-16H,7-11H2,1-6H3,(H,26,27)
InChIKeyQYCJJAZRGZKMEI-UHFFFAOYSA-N
XLogP6.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 71101173) is 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CC(F)CC(C)N(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is QYCJJAZRGZKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO3S/c1-13-7-9-16(10-8-13)20(25)24(15(3)11-14(2)23)17-12-18(22(4,5)6)28-19(17)21(26)27/h12-16H,7-11H2,1-6H3,(H,26,27).
What are the key properties of 5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[4-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 411.58 g/mol, XLogP of 6.04, 6 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-fluoropentan-2-yl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 71101173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).