(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile

C22H18N2O3S — CID 177314227

IUPAC(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCCCS)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C22H18N2O3S/c23-15-18(14-16-2-8-20(9-3-16)27-12-1-13-28)17-4-6-19(7-5-17)24-21(25)10-11-22(24)26/h2-11,14,28H,1,12-13H2/b18-14+
InChIKeyAKQJEAIAGLJXPH-NBVRZTHBSA-N
MW390.46 g/mol
LogP3.88
Rot. Bonds7

About (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile

(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile (PubChem CID 177314227) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile
PubChem CID177314227
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCCCS)cc1)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C22H18N2O3S/c23-15-18(14-16-2-8-20(9-3-16)27-12-1-13-28)17-4-6-19(7-5-17)24-21(25)10-11-22(24)26/h2-11,14,28H,1,12-13H2/b18-14+
InChIKeyAKQJEAIAGLJXPH-NBVRZTHBSA-N
XLogP3.88
TPSA70.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile (CID 177314227) is (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(OCCCS)cc1)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile?
The InChIKey is AKQJEAIAGLJXPH-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H18N2O3S/c23-15-18(14-16-2-8-20(9-3-16)27-12-1-13-28)17-4-6-19(7-5-17)24-21(25)10-11-22(24)26/h2-11,14,28H,1,12-13H2/b18-14+.
What are the key properties of (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile?
(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile has a molecular weight of 390.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 177314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).