ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate

C16H14N4O4S — CID 4787110

IUPACethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4S/c1-3-24-15(21)12(10-17)8-11-4-5-14(13(9-11)20(22)23)25-16-18-6-7-19(16)2/h4-9H,3H2,1-2H3
InChIKeyVUQDSVZDAMLIDL-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate

ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate (PubChem CID 4787110) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
PubChem CID4787110
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Nameethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O4S/c1-3-24-15(21)12(10-17)8-11-4-5-14(13(9-11)20(22)23)25-16-18-6-7-19(16)2/h4-9H,3H2,1-2H3
InChIKeyVUQDSVZDAMLIDL-UHFFFAOYSA-N
XLogP2.95
TPSA111.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138
(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2415440
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21381251
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771
3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate (CID 4787110) is ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate?
The InChIKey is VUQDSVZDAMLIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-3-24-15(21)12(10-17)8-11-4-5-14(13(9-11)20(22)23)25-16-18-6-7-19(16)2/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate?
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate has a molecular weight of 358.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 4787110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).