3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid

C21H23NO3S — CID 66685120

IUPAC3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CCC1C1CCCCC1
InChIInChI=1S/C21H23NO3S/c23-19-12-11-16(14-7-3-1-4-8-14)22(19)17-13-18(26-20(17)21(24)25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14,16H,1,3-4,7-8,11-12H2,(H,24,25)
InChIKeyXKVVNTKSBNWRDA-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.19
Rot. Bonds4

About 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid

3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid (PubChem CID 66685120) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid
PubChem CID66685120
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CCC1C1CCCCC1
InChIInChI=1S/C21H23NO3S/c23-19-12-11-16(14-7-3-1-4-8-14)22(19)17-13-18(26-20(17)21(24)25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14,16H,1,3-4,7-8,11-12H2,(H,24,25)
InChIKeyXKVVNTKSBNWRDA-UHFFFAOYSA-N
XLogP5.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid (CID 66685120) is 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CCC1C1CCCCC1.
What is the InChIKey of 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
The InChIKey is XKVVNTKSBNWRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c23-19-12-11-16(14-7-3-1-4-8-14)22(19)17-13-18(26-20(17)21(24)25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14,16H,1,3-4,7-8,11-12H2,(H,24,25).
What are the key properties of 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid?
3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid has a molecular weight of 369.49 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-5-oxopyrrolidin-1-yl)-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 66685120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).