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

C20H21N3O4S — CID 73332467

IUPAC2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1c(C2CC2)sc(NC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1
InChIInChI=1S/C20H21N3O4S/c1-9-14(18-21-16(23-27-18)11-7-8-11)19(28-15(9)10-5-6-10)22-17(24)12-3-2-4-13(12)20(25)26/h10-11H,2-8H2,1H3,(H,22,24)(H,25,26)
InChIKeyZBFCWNVUTDQJEI-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.36
Rot. Bonds6

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

2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 73332467) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID73332467
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1c(C2CC2)sc(NC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1
InChIInChI=1S/C20H21N3O4S/c1-9-14(18-21-16(23-27-18)11-7-8-11)19(28-15(9)10-5-6-10)22-17(24)12-3-2-4-13(12)20(25)26/h10-11H,2-8H2,1H3,(H,22,24)(H,25,26)
InChIKeyZBFCWNVUTDQJEI-UHFFFAOYSA-N
XLogP4.36
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 73332467) is 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is Cc1c(C2CC2)sc(NC(=O)C2=C(C(=O)O)CCC2)c1-c1nc(C2CC2)no1.
What is the InChIKey of 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is ZBFCWNVUTDQJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-9-14(18-21-16(23-27-18)11-7-8-11)19(28-15(9)10-5-6-10)22-17(24)12-3-2-4-13(12)20(25)26/h10-11H,2-8H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 73332467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).