2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

C21H23N3O5S — CID 147897272

IUPAC2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
SMILESCc1c(C(=O)N(C)C)sc(CC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1
InChIInChI=1S/C21H23N3O5S/c1-10-16(19-22-18(23-29-19)11-7-8-11)15(30-17(10)20(26)24(2)3)9-14(25)12-5-4-6-13(12)21(27)28/h11H,4-9H2,1-3H3,(H,27,28)
InChIKeyIDOBLMDKGKQCHO-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.36
Rot. Bonds7

About 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (PubChem CID 147897272) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
PubChem CID147897272
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
SMILESCc1c(C(=O)N(C)C)sc(CC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1
InChIInChI=1S/C21H23N3O5S/c1-10-16(19-22-18(23-29-19)11-7-8-11)15(30-17(10)20(26)24(2)3)9-14(25)12-5-4-6-13(12)21(27)28/h11H,4-9H2,1-3H3,(H,27,28)
InChIKeyIDOBLMDKGKQCHO-UHFFFAOYSA-N
XLogP3.36
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 73441856
2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 158070686
2-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 72734423
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
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
CID 147701940
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734699
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 118158559
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
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-benzothiophen-2-yl]acetate
CID 162040650
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (CID 147897272) is 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is Cc1c(C(=O)N(C)C)sc(CC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1.
What is the InChIKey of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The InChIKey is IDOBLMDKGKQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-10-16(19-22-18(23-29-19)11-7-8-11)15(30-17(10)20(26)24(2)3)9-14(25)12-5-4-6-13(12)21(27)28/h11H,4-9H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 147897272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).