diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H19N3O5S — CID 3478454

IUPACdiethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC=C(C#N)c2nc3ccccc3o2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H19N3O5S/c1-4-27-20(25)16-12(3)17(21(26)28-5-2)30-19(16)23-11-13(10-22)18-24-14-8-6-7-9-15(14)29-18/h6-9,11,23H,4-5H2,1-3H3
InChIKeyCXBHCRVSWZCWOU-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.53
Rot. Bonds7

About diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3478454) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3478454
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Namediethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC=C(C#N)c2nc3ccccc3o2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H19N3O5S/c1-4-27-20(25)16-12(3)17(21(26)28-5-2)30-19(16)23-11-13(10-22)18-24-14-8-6-7-9-15(14)29-18/h6-9,11,23H,4-5H2,1-3H3
InChIKeyCXBHCRVSWZCWOU-UHFFFAOYSA-N
XLogP4.53
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 4-O-ethyl 5-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4916716
diethyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3840046
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-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3747311
diethyl 5-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3719441
ethyl 2-[[2-(1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3804792
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-prop-2-enyl 5-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3797117
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
2-O-ethyl 4-O-methyl 5-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23746322
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
CID 3717681

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3478454) is diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC=C(C#N)c2nc3ccccc3o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CXBHCRVSWZCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-4-27-20(25)16-12(3)17(21(26)28-5-2)30-19(16)23-11-13(10-22)18-24-14-8-6-7-9-15(14)29-18/h6-9,11,23H,4-5H2,1-3H3.
What are the key properties of diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 425.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3478454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).