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

C28H25N3O6S2 — CID 4916716

IUPAC2-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
SMILESCCOC(=O)c1c(NC=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C28H25N3O6S2/c1-6-35-26(33)21-15(2)22(27(34)37-28(3,4)5)39-24(21)30-13-17(12-29)23-31-19(14-38-23)18-11-16-9-7-8-10-20(16)36-25(18)32/h7-11,13-14,30H,6H2,1-5H3
InChIKeyQIWRQOUFVCLPOJ-UHFFFAOYSA-N
MW563.66 g/mol
LogP6.39
Rot. Bonds7

About 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

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 (PubChem CID 4916716) has the molecular formula C28H25N3O6S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID4916716
Molecular FormulaC28H25N3O6S2
Molecular Weight563.66 g/mol
Exact Mass563.12
IUPAC Name2-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
SMILESCCOC(=O)c1c(NC=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)sc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C28H25N3O6S2/c1-6-35-26(33)21-15(2)22(27(34)37-28(3,4)5)39-24(21)30-13-17(12-29)23-31-19(14-38-23)18-11-16-9-7-8-10-20(16)36-25(18)32/h7-11,13-14,30H,6H2,1-5H3
InChIKeyQIWRQOUFVCLPOJ-UHFFFAOYSA-N
XLogP6.39
TPSA131.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 53451720
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
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
diethyl 5-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3719441
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
diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3478454
3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5144333
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
3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3844383
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)sc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 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?
The InChIKey is QIWRQOUFVCLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6S2/c1-6-35-26(33)21-15(2)22(27(34)37-28(3,4)5)39-24(21)30-13-17(12-29)23-31-19(14-38-23)18-11-16-9-7-8-10-20(16)36-25(18)32/h7-11,13-14,30H,6H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 563.66 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4916716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).