(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

C21H16N2O4S — CID 9384943

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCc3nc(-c4ccsc4)no3)ccc2c1
InChIInChI=1S/C21H16N2O4S/c1-25-18-6-5-15-10-14(2-4-16(15)11-18)3-7-20(24)26-12-19-22-21(23-27-19)17-8-9-28-13-17/h2-11,13H,12H2,1H3/b7-3+
InChIKeyPXGXBPWYXHDOBZ-XVNBXDOJSA-N
MW392.44 g/mol
LogP4.72
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (PubChem CID 9384943) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
PubChem CID9384943
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
SMILESCOc1ccc2cc(/C=C/C(=O)OCc3nc(-c4ccsc4)no3)ccc2c1
InChIInChI=1S/C21H16N2O4S/c1-25-18-6-5-15-10-14(2-4-16(15)11-18)3-7-20(24)26-12-19-22-21(23-27-19)17-8-9-28-13-17/h2-11,13H,12H2,1H3/b7-3+
InChIKeyPXGXBPWYXHDOBZ-XVNBXDOJSA-N
XLogP4.72
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636716
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665460
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 32765448
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 29399985
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738802
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8641032
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16596084
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 32758594
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665468
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42986111
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate (CID 9384943) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is COc1ccc2cc(/C=C/C(=O)OCc3nc(-c4ccsc4)no3)ccc2c1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
The InChIKey is PXGXBPWYXHDOBZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-25-18-6-5-15-10-14(2-4-16(15)11-18)3-7-20(24)26-12-19-22-21(23-27-19)17-8-9-28-13-17/h2-11,13H,12H2,1H3/b7-3+.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate has a molecular weight of 392.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 9384943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).