methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate

C18H13N3O3S — CID 2807932

IUPACmethyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(C#N)=Cc1ccc(C#N)cc1
InChIInChI=1S/C18H13N3O3S/c1-11-10-25-16(18(23)24-2)15(11)21-17(22)14(9-20)7-12-3-5-13(8-19)6-4-12/h3-7,10H,1-2H3,(H,21,22)
InChIKeyAVAWZECSULJPKV-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate

methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate (PubChem CID 2807932) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate
PubChem CID2807932
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Namemethyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(C#N)=Cc1ccc(C#N)cc1
InChIInChI=1S/C18H13N3O3S/c1-11-10-25-16(18(23)24-2)15(11)21-17(22)14(9-20)7-12-3-5-13(8-19)6-4-12/h3-7,10H,1-2H3,(H,21,22)
InChIKeyAVAWZECSULJPKV-UHFFFAOYSA-N
XLogP3.26
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.26
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

(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505457
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate (CID 2807932) is methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C(C#N)=Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate?
The InChIKey is AVAWZECSULJPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-11-10-25-16(18(23)24-2)15(11)21-17(22)14(9-20)7-12-3-5-13(8-19)6-4-12/h3-7,10H,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate?
methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 2807932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).