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

C19H21N3O4S — CID 73442707

IUPAC2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc(C)c2C2CC2)n1
InChIInChI=1S/C19H21N3O4S/c1-9-14(11-7-8-11)15(17-20-10(2)22-26-17)18(27-9)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyWDGDSTNYLTWKFN-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.19
Rot. Bonds5

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

2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 73442707) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID73442707
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc(C)c2C2CC2)n1
InChIInChI=1S/C19H21N3O4S/c1-9-14(11-7-8-11)15(17-20-10(2)22-26-17)18(27-9)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyWDGDSTNYLTWKFN-UHFFFAOYSA-N
XLogP4.19
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 73442707) is 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is Cc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc(C)c2C2CC2)n1.
What is the InChIKey of 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is WDGDSTNYLTWKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-9-14(11-7-8-11)15(17-20-10(2)22-26-17)18(27-9)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 73442707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).