ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate

C12H11N3O2S — CID 2807609

IUPACethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC=C(C#N)C#N
InChIInChI=1S/C12H11N3O2S/c1-3-17-12(16)10-8(2)7-18-11(10)15-6-9(4-13)5-14/h6-7,15H,3H2,1-2H3
InChIKeyWOMMEYXLISDKFI-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.58
Rot. Bonds4

About ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate

ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate (PubChem CID 2807609) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate
PubChem CID2807609
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Nameethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC=C(C#N)C#N
InChIInChI=1S/C12H11N3O2S/c1-3-17-12(16)10-8(2)7-18-11(10)15-6-9(4-13)5-14/h6-7,15H,3H2,1-2H3
InChIKeyWOMMEYXLISDKFI-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
ethyl (Z)-2-cyano-3-[(3-cyano-4-methylthiophen-2-yl)amino]prop-2-enoate
CID 6375152
ethyl 2-(2-ethoxyethylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 122574677
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 2-(cyclobutylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 134366408
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
diethyl 2-(2,2-dicyanoethenylamino)propanedioate
CID 46506557
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-[(2-methoxycyclopropyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 134366435
ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
CID 168542330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate (CID 2807609) is ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC=C(C#N)C#N.
What is the InChIKey of ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is WOMMEYXLISDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-3-17-12(16)10-8(2)7-18-11(10)15-6-9(4-13)5-14/h6-7,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate?
ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dicyanoethenylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2807609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).