(Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

C24H20N2OS — CID 130310507

IUPAC(Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCOc1ccc(-c2c(C)c3ccccn3c2-c2ccc(/C=C(/C)C#N)s2)cc1
InChIInChI=1S/C24H20N2OS/c1-16(15-25)14-20-11-12-22(28-20)24-23(18-7-9-19(27-3)10-8-18)17(2)21-6-4-5-13-26(21)24/h4-14H,1-3H3/b16-14-
InChIKeyOHLNRVHPMDBQBG-PEZBUJJGSA-N
MW384.50 g/mol
LogP6.58
Rot. Bonds4

About (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 130310507) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
PubChem CID130310507
Molecular FormulaC24H20N2OS
Molecular Weight384.50 g/mol
Exact Mass384.13
IUPAC Name(Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile
SMILESCOc1ccc(-c2c(C)c3ccccn3c2-c2ccc(/C=C(/C)C#N)s2)cc1
InChIInChI=1S/C24H20N2OS/c1-16(15-25)14-20-11-12-22(28-20)24-23(18-7-9-19(27-3)10-8-18)17(2)21-6-4-5-13-26(21)24/h4-14H,1-3H3/b16-14-
InChIKeyOHLNRVHPMDBQBG-PEZBUJJGSA-N
XLogP6.58
TPSA37.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 130310507) is (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is COc1ccc(-c2c(C)c3ccccn3c2-c2ccc(/C=C(/C)C#N)s2)cc1.
What is the InChIKey of (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
The InChIKey is OHLNRVHPMDBQBG-PEZBUJJGSA-N. The full InChI is InChI=1S/C24H20N2OS/c1-16(15-25)14-20-11-12-22(28-20)24-23(18-7-9-19(27-3)10-8-18)17(2)21-6-4-5-13-26(21)24/h4-14H,1-3H3/b16-14-.
What are the key properties of (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile?
(Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 384.50 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[2-(4-methoxyphenyl)-1-methylindolizin-3-yl]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 130310507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).