methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate

C23H17NO2S — CID 59920461

IUPACmethyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(C=C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C23H17NO2S/c1-26-23(25)19(16-24)14-20-12-13-21(27-20)15-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyRWKGTEDEJZPPLS-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.42
Rot. Bonds5

About methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate

methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate (PubChem CID 59920461) has the molecular formula C23H17NO2S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate
PubChem CID59920461
Molecular FormulaC23H17NO2S
Molecular Weight371.46 g/mol
Exact Mass371.10
IUPAC Namemethyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(C=C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C23H17NO2S/c1-26-23(25)19(16-24)14-20-12-13-21(27-20)15-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyRWKGTEDEJZPPLS-UHFFFAOYSA-N
XLogP5.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.42
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'}

Analyze methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
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CID 59920550
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid
CID 139578181
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
CID 117072545
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
N-benzyl-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 4073143

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate (CID 59920461) is methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate is COC(=O)C(C#N)=Cc1ccc(C=C(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is RWKGTEDEJZPPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S/c1-26-23(25)19(16-24)14-20-12-13-21(27-20)15-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate?
methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 371.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 59920461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).