3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

C23H26N2O4S — CID 159892300

IUPAC3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
SMILESCc1noc(-c2c(CC(=O)C3=C(C(=O)O)C4CCC3CC4)sc3c2C(C)(C)CC3)n1
InChIInChI=1S/C23H26N2O4S/c1-11-24-21(29-25-11)19-16(30-15-8-9-23(2,3)20(15)19)10-14(26)17-12-4-6-13(7-5-12)18(17)22(27)28/h12-13H,4-10H2,1-3H3,(H,27,28)
InChIKeyNUXGQTOTXAOIOV-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.64
Rot. Bonds5

About 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid

3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (PubChem CID 159892300) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
PubChem CID159892300
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
SMILESCc1noc(-c2c(CC(=O)C3=C(C(=O)O)C4CCC3CC4)sc3c2C(C)(C)CC3)n1
InChIInChI=1S/C23H26N2O4S/c1-11-24-21(29-25-11)19-16(30-15-8-9-23(2,3)20(15)19)10-14(26)17-12-4-6-13(7-5-12)18(17)22(27)28/h12-13H,4-10H2,1-3H3,(H,27,28)
InChIKeyNUXGQTOTXAOIOV-UHFFFAOYSA-N
XLogP4.64
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 149482976
4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-amine
CID 118158718
2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734725
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 147897272
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
4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
CID 160503802
[3-[[6,6-difluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281318
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158551
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
CID 147701940
3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 67086588
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexanecarboxamide
CID 121281580
4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 123897841

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid (CID 159892300) is 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is Cc1noc(-c2c(CC(=O)C3=C(C(=O)O)C4CCC3CC4)sc3c2C(C)(C)CC3)n1.
What is the InChIKey of 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
The InChIKey is NUXGQTOTXAOIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-11-24-21(29-25-11)19-16(30-15-8-9-23(2,3)20(15)19)10-14(26)17-12-4-6-13(7-5-12)18(17)22(27)28/h12-13H,4-10H2,1-3H3,(H,27,28).
What are the key properties of 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid?
3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid has a molecular weight of 426.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 159892300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).