ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate

C12H11N3O2S — CID 6375152

IUPACethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1scc(C)c1C#N
InChIInChI=1S/C12H11N3O2S/c1-3-17-12(16)9(4-13)6-15-11-10(5-14)8(2)7-18-11/h6-7,15H,3H2,1-2H3/b9-6-
InChIKeyWMGFBELDLIOJKE-TWGQIWQCSA-N
MW261.31 g/mol
LogP2.31
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate

ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate (PubChem CID 6375152) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
PubChem CID6375152
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Nameethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1scc(C)c1C#N
InChIInChI=1S/C12H11N3O2S/c1-3-17-12(16)9(4-13)6-15-11-10(5-14)8(2)7-18-11/h6-7,15H,3H2,1-2H3/b9-6-
InChIKeyWMGFBELDLIOJKE-TWGQIWQCSA-N
XLogP2.31
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.31
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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Related Compounds

ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
CID 53397784
ethyl 2-cyano-3-[(3,5-dimethyl-2-pyridinyl)amino]prop-2-enoate
CID 70591492
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate
CID 2807609
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 2-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 832939
ethyl (E)-2-cyano-3-[(4-methylbenzoyl)amino]prop-2-enoate
CID 35580175
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate (CID 6375152) is ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1scc(C)c1C#N.
What is the InChIKey of ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate?
The InChIKey is WMGFBELDLIOJKE-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-3-17-12(16)9(4-13)6-15-11-10(5-14)8(2)7-18-11/h6-7,15H,3H2,1-2H3/b9-6-.
What are the key properties of ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate?
ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate has a molecular weight of 261.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 6375152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).