4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid

C14H21NO3S — CID 23588346

IUPAC4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid
SMILESCC(C)N(CC(C)(C)C)C(=O)c1cscc1C(=O)O
InChIInChI=1S/C14H21NO3S/c1-9(2)15(8-14(3,4)5)12(16)10-6-19-7-11(10)13(17)18/h6-7,9H,8H2,1-5H3,(H,17,18)
InChIKeyOSOGDIPUIHBAQF-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.34
Rot. Bonds4

About 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid

4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid (PubChem CID 23588346) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid
PubChem CID23588346
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid
SMILESCC(C)N(CC(C)(C)C)C(=O)c1cscc1C(=O)O
InChIInChI=1S/C14H21NO3S/c1-9(2)15(8-14(3,4)5)12(16)10-6-19-7-11(10)13(17)18/h6-7,9H,8H2,1-5H3,(H,17,18)
InChIKeyOSOGDIPUIHBAQF-UHFFFAOYSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid (CID 23588346) is 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid is CC(C)N(CC(C)(C)C)C(=O)c1cscc1C(=O)O.
What is the InChIKey of 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid?
The InChIKey is OSOGDIPUIHBAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)15(8-14(3,4)5)12(16)10-6-19-7-11(10)13(17)18/h6-7,9H,8H2,1-5H3,(H,17,18).
What are the key properties of 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid?
4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(propan-2-yl)carbamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 23588346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).