(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile

C21H16N2S — CID 144776914

IUPAC(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile
SMILESC#C/C(=C(/C#N)NC)c1cc(C)cc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C21H16N2S/c1-4-18(19(13-22)23-3)16-9-14(2)10-17(11-16)21-12-15-7-5-6-8-20(15)24-21/h1,5-12,23H,2-3H3/b19-18+
InChIKeyUDRLFFXPYFIEPM-VHEBQXMUSA-N
MW328.44 g/mol
LogP4.96
Rot. Bonds3

About (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile

(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile (PubChem CID 144776914) has the molecular formula C21H16N2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile.

Molecular Properties

Compound Name(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile
PubChem CID144776914
Molecular FormulaC21H16N2S
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile
SMILESC#C/C(=C(/C#N)NC)c1cc(C)cc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C21H16N2S/c1-4-18(19(13-22)23-3)16-9-14(2)10-17(11-16)21-12-15-7-5-6-8-20(15)24-21/h1,5-12,23H,2-3H3/b19-18+
InChIKeyUDRLFFXPYFIEPM-VHEBQXMUSA-N
XLogP4.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile?
The IUPAC name of (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile (CID 144776914) is (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile.
What is the SMILES notation for (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile?
The canonical SMILES for (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile is C#C/C(=C(/C#N)NC)c1cc(C)cc(-c2cc3ccccc3s2)c1.
What is the InChIKey of (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile?
The InChIKey is UDRLFFXPYFIEPM-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H16N2S/c1-4-18(19(13-22)23-3)16-9-14(2)10-17(11-16)21-12-15-7-5-6-8-20(15)24-21/h1,5-12,23H,2-3H3/b19-18+.
What are the key properties of (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile?
(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile has a molecular weight of 328.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile is sourced from PubChem (CID 144776914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).