(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C23H25N3O3S — CID 16578837

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCc2cc(-c3cccs3)on2)c(C)n1CCC(C)C
InChIInChI=1S/C23H25N3O3S/c1-15(2)7-8-26-16(3)10-18(17(26)4)11-19(13-24)23(27)28-14-20-12-21(29-25-20)22-6-5-9-30-22/h5-6,9-12,15H,7-8,14H2,1-4H3/b19-11+
InChIKeyHCNRERMLMHYLON-YBFXNURJSA-N
MW423.54 g/mol
LogP5.52
Rot. Bonds8

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 16578837) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID16578837
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCc2cc(-c3cccs3)on2)c(C)n1CCC(C)C
InChIInChI=1S/C23H25N3O3S/c1-15(2)7-8-26-16(3)10-18(17(26)4)11-19(13-24)23(27)28-14-20-12-21(29-25-20)22-6-5-9-30-22/h5-6,9-12,15H,7-8,14H2,1-4H3/b19-11+
InChIKeyHCNRERMLMHYLON-YBFXNURJSA-N
XLogP5.52
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16611599
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7705679
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16579445
[2-(2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898263
2-(4-ethoxyphenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898179
[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4830881
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7557572
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[2-(4-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42004496

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 16578837) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCc2cc(-c3cccs3)on2)c(C)n1CCC(C)C.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is HCNRERMLMHYLON-YBFXNURJSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(2)7-8-26-16(3)10-18(17(26)4)11-19(13-24)23(27)28-14-20-12-21(29-25-20)22-6-5-9-30-22/h5-6,9-12,15H,7-8,14H2,1-4H3/b19-11+.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 423.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 16578837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).