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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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).