methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate

C13H13ClN2O2S — CID 54370500

IUPACmethyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C(C#N)=C(C=CN(C)C)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O2S/c1-16(2)7-6-9(10(8-15)13(17)18-3)11-4-5-12(14)19-11/h4-7H,1-3H3
InChIKeyUSVSZEPSNMEUNN-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate

methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate (PubChem CID 54370500) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
PubChem CID54370500
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCOC(=O)C(C#N)=C(C=CN(C)C)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O2S/c1-16(2)7-6-9(10(8-15)13(17)18-3)11-4-5-12(14)19-11/h4-7H,1-3H3
InChIKeyUSVSZEPSNMEUNN-UHFFFAOYSA-N
XLogP2.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate (CID 54370500) is methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate is COC(=O)C(C#N)=C(C=CN(C)C)c1ccc(Cl)s1.
What is the InChIKey of methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is USVSZEPSNMEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16(2)7-6-9(10(8-15)13(17)18-3)11-4-5-12(14)19-11/h4-7H,1-3H3.
What are the key properties of methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate?
methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 296.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chlorothiophen-2-yl)-2-cyano-5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 54370500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).