2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

C21H23N3O5S — CID 73441856

IUPAC2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1c(C2COC2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1-c1nc(C2CC2)no1
InChIInChI=1S/C21H23N3O5S/c1-10-15(19-22-17(24-29-19)11-6-7-11)20(30-16(10)12-8-28-9-12)23-18(25)13-4-2-3-5-14(13)21(26)27/h11-12H,2-9H2,1H3,(H,23,25)(H,26,27)
InChIKeyQSUGARZWUOPBOO-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.99
Rot. Bonds6

About 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 73441856) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID73441856
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1c(C2COC2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1-c1nc(C2CC2)no1
InChIInChI=1S/C21H23N3O5S/c1-10-15(19-22-17(24-29-19)11-6-7-11)20(30-16(10)12-8-28-9-12)23-18(25)13-4-2-3-5-14(13)21(26)27/h11-12H,2-9H2,1H3,(H,23,25)(H,26,27)
InChIKeyQSUGARZWUOPBOO-UHFFFAOYSA-N
XLogP3.99
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 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) is 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is Cc1c(C2COC2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1-c1nc(C2CC2)no1.
What is the InChIKey of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is QSUGARZWUOPBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-10-15(19-22-17(24-29-19)11-6-7-11)20(30-16(10)12-8-28-9-12)23-18(25)13-4-2-3-5-14(13)21(26)27/h11-12H,2-9H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-5-(oxetan-3-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 73441856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).