2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid

C21H22N2O4S — CID 147846051

IUPAC2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)no2)CCC3)CCCC1
InChIInChI=1S/C21H22N2O4S/c24-15(12-4-1-2-5-13(12)21(25)26)10-17-18(14-6-3-7-16(14)28-17)20-22-19(23-27-20)11-8-9-11/h11H,1-10H2,(H,25,26)
InChIKeyHTXOJAKTGIYOPU-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.23
Rot. Bonds6

About 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid

2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid (PubChem CID 147846051) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
PubChem CID147846051
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)no2)CCC3)CCCC1
InChIInChI=1S/C21H22N2O4S/c24-15(12-4-1-2-5-13(12)21(25)26)10-17-18(14-6-3-7-16(14)28-17)20-22-19(23-27-20)11-8-9-11/h11H,1-10H2,(H,25,26)
InChIKeyHTXOJAKTGIYOPU-UHFFFAOYSA-N
XLogP4.23
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid (CID 147846051) is 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)no2)CCC3)CCCC1.
What is the InChIKey of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
The InChIKey is HTXOJAKTGIYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-15(12-4-1-2-5-13(12)21(25)26)10-17-18(14-6-3-7-16(14)28-17)20-22-19(23-27-20)11-8-9-11/h11H,1-10H2,(H,25,26).
What are the key properties of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid?
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 147846051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).