5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid

C15H21NO4S — CID 83035065

IUPAC5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCCC1(CC)CC(NC(=O)c2ccc(C(=O)O)s2)CCO1
InChIInChI=1S/C15H21NO4S/c1-3-15(4-2)9-10(7-8-20-15)16-13(17)11-5-6-12(21-11)14(18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPPVXMHAXXKMRIW-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.91
Rot. Bonds5

About 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid

5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 83035065) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID83035065
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCCC1(CC)CC(NC(=O)c2ccc(C(=O)O)s2)CCO1
InChIInChI=1S/C15H21NO4S/c1-3-15(4-2)9-10(7-8-20-15)16-13(17)11-5-6-12(21-11)14(18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPPVXMHAXXKMRIW-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 82760145
4-[(2,2-diethyloxan-4-yl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 83035205
5-[[(2S,4R)-2-ethyloxan-4-yl]carbamoyl]thiophene-2-carboxylic acid
CID 125120812
N-(2,2-diethyloxan-4-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103868621
2-bromo-N-(2,2-diethyloxan-4-yl)pyridine-3-carboxamide
CID 103868583
1-benzyl-3-(2,2-diethyloxan-4-yl)urea
CID 103867854
N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide
CID 104629914
5-[(3-methylcyclobutyl)carbamoyl]thiophene-2-carboxylic acid
CID 115910451
N-(2,2-diethyloxan-4-yl)prop-2-enamide
CID 83032720
4-bromo-N-(2,2-diethyloxan-4-yl)-3-fluorobenzamide
CID 82765218
N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
CID 107033933
4-amino-3-chloro-N-(2,2-diethyloxan-4-yl)benzamide
CID 83034731

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid (CID 83035065) is 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid is CCC1(CC)CC(NC(=O)c2ccc(C(=O)O)s2)CCO1.
What is the InChIKey of 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is PPVXMHAXXKMRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-15(4-2)9-10(7-8-20-15)16-13(17)11-5-6-12(21-11)14(18)19/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid?
5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 83035065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).