(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid

C20H11N3O3S — CID 122699741

IUPAC(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)s1)C(=O)O
InChIInChI=1S/C20H11N3O3S/c21-11-15(20(24)25)10-16-7-8-17(27-16)18-22-19(26-23-18)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,(H,24,25)/b15-10-
InChIKeyQIESASXMPQZVNP-GDNBJRDFSA-N
MW373.39 g/mol
LogP4.61
Rot. Bonds4

About (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 122699741) has the molecular formula C20H11N3O3S and a molecular weight of 373.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid
PubChem CID122699741
Molecular FormulaC20H11N3O3S
Molecular Weight373.39 g/mol
Exact Mass373.05
IUPAC Name(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)s1)C(=O)O
InChIInChI=1S/C20H11N3O3S/c21-11-15(20(24)25)10-16-7-8-17(27-16)18-22-19(26-23-18)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,(H,24,25)/b15-10-
InChIKeyQIESASXMPQZVNP-GDNBJRDFSA-N
XLogP4.61
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid (CID 122699741) is (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid is N#C/C(=C/c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)s1)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QIESASXMPQZVNP-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H11N3O3S/c21-11-15(20(24)25)10-16-7-8-17(27-16)18-22-19(26-23-18)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,(H,24,25)/b15-10-.
What are the key properties of (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 373.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 122699741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).