acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile

C20H20N2S — CID 144776578

IUPACacetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cc(C)cc(/C=C/c2ccsc2)c1
InChIInChI=1S/C18H18N2S.C2H2/c1-13-8-16(5-4-15-6-7-21-12-15)10-17(9-13)14(2)18(11-19)20-3;1-2/h4-10,12,20H,1-3H3;1-2H/b5-4+,18-14+;
InChIKeyWTYZHTJSTMSGJK-CZMNNLGNSA-N
MW320.46 g/mol
LogP4.95
Rot. Bonds4

About acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile

acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile (PubChem CID 144776578) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile.

Molecular Properties

Compound Nameacetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile
PubChem CID144776578
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Nameacetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile
SMILESC#C.CN/C(C#N)=C(\C)c1cc(C)cc(/C=C/c2ccsc2)c1
InChIInChI=1S/C18H18N2S.C2H2/c1-13-8-16(5-4-15-6-7-21-12-15)10-17(9-13)14(2)18(11-19)20-3;1-2/h4-10,12,20H,1-3H3;1-2H/b5-4+,18-14+;
InChIKeyWTYZHTJSTMSGJK-CZMNNLGNSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.95
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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Related Compounds

2,6-Dimethyl-4-(4-(4-methylphenyl)-2-thienyl)-1,4-dihydro-3,5-pyridinedicarbonitrile
CID 24208918
2,6-Dimethyl-4-(3-thiophen-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 69272002
4-[3-[(E)-2-(5-methylthiophen-2-yl)ethenyl]phenyl]-2-azabicyclo[4.1.0]hepta-3,5-diene-3-carbonitrile
CID 144775915
ethane;(2E)-2-(methylamino)-3-(3-methyl-5-thiophen-3-ylphenyl)penta-2,4-dienenitrile
CID 144776165
(E)-2-(methylamino)-3-[4-(5-methylthiophen-2-yl)phenyl]pent-2-enenitrile
CID 144776269
(E)-3-[3-(1-benzothiophen-2-yl)-5-methylphenyl]-2-(methylamino)pent-2-en-4-ynenitrile
CID 144776914
N,N-dimethylprop-1-en-2-amine;ethane;methane;4-(3-methylphenyl)-2-pent-4-en-2-ylthiophene
CID 145459401
2,6-Dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51057370
N-methyl-1-(3-methylphenyl)-5-thiophen-2-ylpentan-2-amine
CID 55067848
N-methyl-2-[(3-methylphenyl)methyl]-3-thiophen-2-ylpropan-1-amine
CID 55082726
N-methyl-2-[(3-methylphenyl)methyl]-3-thiophen-3-ylpropan-1-amine
CID 55082727
1-(3-methylphenyl)-N-propyl-3-thiophen-3-ylpropan-2-amine
CID 55094049

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile?
The IUPAC name of acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile (CID 144776578) is acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile.
What is the SMILES notation for acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile?
The canonical SMILES for acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile is C#C.CN/C(C#N)=C(\C)c1cc(C)cc(/C=C/c2ccsc2)c1.
What is the InChIKey of acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile?
The InChIKey is WTYZHTJSTMSGJK-CZMNNLGNSA-N. The full InChI is InChI=1S/C18H18N2S.C2H2/c1-13-8-16(5-4-15-6-7-21-12-15)10-17(9-13)14(2)18(11-19)20-3;1-2/h4-10,12,20H,1-3H3;1-2H/b5-4+,18-14+;.
What are the key properties of acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile?
acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile has a molecular weight of 320.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-(methylamino)-3-[3-methyl-5-[(E)-2-thiophen-3-ylethenyl]phenyl]but-2-enenitrile is sourced from PubChem (CID 144776578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).