methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate

C9H6ClNO2S — CID 840740

IUPACmethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(Cl)s1
InChIInChI=1S/C9H6ClNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3
InChIKeyJTLZIIBPTQBJLZ-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.48
Rot. Bonds2

About methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate

methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate (PubChem CID 840740) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate
PubChem CID840740
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Namemethyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(Cl)s1
InChIInChI=1S/C9H6ClNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3
InChIKeyJTLZIIBPTQBJLZ-UHFFFAOYSA-N
XLogP2.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate (CID 840740) is methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1ccc(Cl)s1.
What is the InChIKey of methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
The InChIKey is JTLZIIBPTQBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3.
What are the key properties of methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate?
methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate has a molecular weight of 227.67 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chlorothiophen-2-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 840740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).