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

C23H38NO5PS — CID 67987293

IUPAC5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCCP(=O)(CC)OCCN(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C23H38NO5PS/c1-7-30(28,8-2)29-14-13-24(21(25)17-11-9-16(3)10-12-17)18-15-19(23(4,5)6)31-20(18)22(26)27/h15-17H,7-14H2,1-6H3,(H,26,27)
InChIKeyYGWRCFAHXUUBCG-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.24
Rot. Bonds9

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

5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 67987293) has the molecular formula C23H38NO5PS and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID67987293
Molecular FormulaC23H38NO5PS
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Name5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCCP(=O)(CC)OCCN(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C23H38NO5PS/c1-7-30(28,8-2)29-14-13-24(21(25)17-11-9-16(3)10-12-17)18-15-19(23(4,5)6)31-20(18)22(26)27/h15-17H,7-14H2,1-6H3,(H,26,27)
InChIKeyYGWRCFAHXUUBCG-UHFFFAOYSA-N
XLogP6.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 67987293) is 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CCP(=O)(CC)OCCN(C(=O)C1CCC(C)CC1)c1cc(C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is YGWRCFAHXUUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38NO5PS/c1-7-30(28,8-2)29-14-13-24(21(25)17-11-9-16(3)10-12-17)18-15-19(23(4,5)6)31-20(18)22(26)27/h15-17H,7-14H2,1-6H3,(H,26,27).
What are the key properties of 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 471.60 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-diethylphosphoryloxyethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 67987293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).