(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide

C14H9N3O3S — CID 24683612

IUPAC(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)s1)C(N)=O
InChIInChI=1S/C14H9N3O3S/c15-8-10(14(16)18)7-12-4-5-13(21-12)9-2-1-3-11(6-9)17(19)20/h1-7H,(H2,16,18)/b10-7+
InChIKeyGQBCVJQDELRYKU-JXMROGBWSA-N
MW299.31 g/mol
LogP2.72
Rot. Bonds4

About (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide

(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 24683612) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID24683612
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)s1)C(N)=O
InChIInChI=1S/C14H9N3O3S/c15-8-10(14(16)18)7-12-4-5-13(21-12)9-2-1-3-11(6-9)17(19)20/h1-7H,(H2,16,18)/b10-7+
InChIKeyGQBCVJQDELRYKU-JXMROGBWSA-N
XLogP2.72
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683617
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683642
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861
2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031578
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123825146
2-cyano-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123178883
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-N-(3-nitrophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 129245213

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide (CID 24683612) is (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)s1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is GQBCVJQDELRYKU-JXMROGBWSA-N. The full InChI is InChI=1S/C14H9N3O3S/c15-8-10(14(16)18)7-12-4-5-13(21-12)9-2-1-3-11(6-9)17(19)20/h1-7H,(H2,16,18)/b10-7+.
What are the key properties of (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 299.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 24683612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).