4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

C20H23NO3S — CID 59225743

IUPAC4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1scc(C2CCCCC2)c1C(=O)O
InChIInChI=1S/C20H23NO3S/c22-17(12-11-14-7-3-1-4-8-14)21-19-18(20(23)24)16(13-25-19)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,21,22)(H,23,24)
InChIKeyHQSADWHQNMGLKH-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.07
Rot. Bonds6

About 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 59225743) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID59225743
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1scc(C2CCCCC2)c1C(=O)O
InChIInChI=1S/C20H23NO3S/c22-17(12-11-14-7-3-1-4-8-14)21-19-18(20(23)24)16(13-25-19)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,21,22)(H,23,24)
InChIKeyHQSADWHQNMGLKH-UHFFFAOYSA-N
XLogP5.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (CID 59225743) is 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is O=C(CCc1ccccc1)Nc1scc(C2CCCCC2)c1C(=O)O.
What is the InChIKey of 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is HQSADWHQNMGLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c22-17(12-11-14-7-3-1-4-8-14)21-19-18(20(23)24)16(13-25-19)15-9-5-2-6-10-15/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 357.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 59225743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).