(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid

C23H16N2O2S — CID 177492700

IUPAC(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1c(-c2ccccc2)c(-c2ccc(/C=C(/C#N)C(=O)O)s2)n2ccccc12
InChIInChI=1S/C23H16N2O2S/c1-15-19-9-5-6-12-25(19)22(21(15)16-7-3-2-4-8-16)20-11-10-18(28-20)13-17(14-24)23(26)27/h2-13H,1H3,(H,26,27)/b17-13-
InChIKeyLDCCADZOYBWCSA-LGMDPLHJSA-N
MW384.46 g/mol
LogP5.63
Rot. Bonds4

About (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 177492700) has the molecular formula C23H16N2O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid
PubChem CID177492700
Molecular FormulaC23H16N2O2S
Molecular Weight384.46 g/mol
Exact Mass384.09
IUPAC Name(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid
SMILESCc1c(-c2ccccc2)c(-c2ccc(/C=C(/C#N)C(=O)O)s2)n2ccccc12
InChIInChI=1S/C23H16N2O2S/c1-15-19-9-5-6-12-25(19)22(21(15)16-7-3-2-4-8-16)20-11-10-18(28-20)13-17(14-24)23(26)27/h2-13H,1H3,(H,26,27)/b17-13-
InChIKeyLDCCADZOYBWCSA-LGMDPLHJSA-N
XLogP5.63
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
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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Related Compounds

(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 101466533
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(Z)-3-[5-[3,5-bis(3,5-dimethyl-N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 143793361
ethyl (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate
CID 13057464

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid (CID 177492700) is (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid is Cc1c(-c2ccccc2)c(-c2ccc(/C=C(/C#N)C(=O)O)s2)n2ccccc12.
What is the InChIKey of (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LDCCADZOYBWCSA-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H16N2O2S/c1-15-19-9-5-6-12-25(19)22(21(15)16-7-3-2-4-8-16)20-11-10-18(28-20)13-17(14-24)23(26)27/h2-13H,1H3,(H,26,27)/b17-13-.
What are the key properties of (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 384.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 177492700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).