3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

C23H25N3O4S — CID 73442706

IUPAC3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
SMILESCc1c(C2CC2)sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c1-c1nc(C2CC2)no1
InChIInChI=1S/C23H25N3O4S/c1-10-15(21-24-19(26-30-21)14-8-9-14)22(31-18(10)13-6-7-13)25-20(27)16-11-2-4-12(5-3-11)17(16)23(28)29/h11-14H,2-9H2,1H3,(H,25,27)(H,28,29)
InChIKeyUTCULNCBYQCCIO-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.00
Rot. Bonds6

About 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 73442706) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
PubChem CID73442706
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
SMILESCc1c(C2CC2)sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c1-c1nc(C2CC2)no1
InChIInChI=1S/C23H25N3O4S/c1-10-15(21-24-19(26-30-21)14-8-9-14)22(31-18(10)13-6-7-13)25-20(27)16-11-2-4-12(5-3-11)17(16)23(28)29/h11-14H,2-9H2,1H3,(H,25,27)(H,28,29)
InChIKeyUTCULNCBYQCCIO-UHFFFAOYSA-N
XLogP5.00
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 73442706) is 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is Cc1c(C2CC2)sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c1-c1nc(C2CC2)no1.
What is the InChIKey of 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The InChIKey is UTCULNCBYQCCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-10-15(21-24-19(26-30-21)14-8-9-14)22(31-18(10)13-6-7-13)25-20(27)16-11-2-4-12(5-3-11)17(16)23(28)29/h11-14H,2-9H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 73442706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).