4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H25N3O4S2 — CID 3797117

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(CC)cc3)cs2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H25N3O4S2/c1-5-12-33-26(31)22-16(4)21(25(30)32-7-3)24(35-22)28-14-19(13-27)23-29-20(15-34-23)18-10-8-17(6-2)9-11-18/h5,8-11,14-15,28H,1,6-7,12H2,2-4H3
InChIKeyZJEHLOJQTKPCFI-UHFFFAOYSA-N
MW507.64 g/mol
LogP6.24
Rot. Bonds10

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3797117) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3797117
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(CC)cc3)cs2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H25N3O4S2/c1-5-12-33-26(31)22-16(4)21(25(30)32-7-3)24(35-22)28-14-19(13-27)23-29-20(15-34-23)18-10-8-17(6-2)9-11-18/h5,8-11,14-15,28H,1,6-7,12H2,2-4H3
InChIKeyZJEHLOJQTKPCFI-UHFFFAOYSA-N
XLogP6.24
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3818507
diethyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3840046
diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3747311
4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2041427
diethyl 5-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3719441
ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
CID 3717681
2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44614804
4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4671390
ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3731929
ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40964064
ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3792853
ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6172019

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3797117) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(CC)cc3)cs2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZJEHLOJQTKPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-5-12-33-26(31)22-16(4)21(25(30)32-7-3)24(35-22)28-14-19(13-27)23-29-20(15-34-23)18-10-8-17(6-2)9-11-18/h5,8-11,14-15,28H,1,6-7,12H2,2-4H3.
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 507.64 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3797117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).