(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile

C17H18N2S — CID 144776269

IUPAC(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile
SMILESCC/C(=C(/C#N)NC)c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C17H18N2S/c1-4-15(16(11-18)19-3)13-6-8-14(9-7-13)17-10-5-12(2)20-17/h5-10,19H,4H2,1-3H3/b16-15+
InChIKeyPUQMQNJCJPYXHL-FOCLMDBBSA-N
MW282.41 g/mol
LogP4.59
Rot. Bonds4

About (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile

(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile (PubChem CID 144776269) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile
PubChem CID144776269
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile
SMILESCC/C(=C(/C#N)NC)c1ccc(-c2ccc(C)s2)cc1
InChIInChI=1S/C17H18N2S/c1-4-15(16(11-18)19-3)13-6-8-14(9-7-13)17-10-5-12(2)20-17/h5-10,19H,4H2,1-3H3/b16-15+
InChIKeyPUQMQNJCJPYXHL-FOCLMDBBSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-4-(4-(4-methylphenyl)-2-thienyl)-1,4-dihydro-3,5-pyridinedicarbonitrile
CID 24208918
4-(5-Hexylthiophen-2-yl)benzonitrile
CID 11954861
(Z)-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile
CID 59420010
3-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-isocyanohex-2-enenitrile
CID 72279330
2-Amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 71899739
(3E)-2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 75535306
(3Z)-2-amino-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 98289075
4-(5-Pentylthiophen-2-YL)benzonitrile
CID 15165142
2-[[5-[2,2-Bis(4-methylphenyl)ethenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 22899756
2-[1-(4-Thiophen-2-ylphenyl)ethylidene]piperidine
CID 70219894
(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile
CID 88949962
4-(3-Hexyl-5-methylthiophen-2-yl)benzonitrile
CID 122547758

Frequently Asked Questions

What is the IUPAC name of (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile?
The IUPAC name of (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile (CID 144776269) is (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile?
The canonical SMILES for (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile is CC/C(=C(/C#N)NC)c1ccc(-c2ccc(C)s2)cc1.
What is the InChIKey of (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile?
The InChIKey is PUQMQNJCJPYXHL-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H18N2S/c1-4-15(16(11-18)19-3)13-6-8-14(9-7-13)17-10-5-12(2)20-17/h5-10,19H,4H2,1-3H3/b16-15+.
What are the key properties of (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile?
(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile has a molecular weight of 282.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile is sourced from PubChem (CID 144776269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).