(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

C16H15NO3S — CID 70281149

IUPAC(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccsc2)c(OC)c1OC
InChIInChI=1S/C16H15NO3S/c1-18-14-5-4-11(15(19-2)16(14)20-3)8-13(9-17)12-6-7-21-10-12/h4-8,10H,1-3H3/b13-8-
InChIKeyJDBJHXRWDXNJHY-JYRVWZFOSA-N
MW301.37 g/mol
LogP3.84
Rot. Bonds5

About (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 70281149) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID70281149
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccsc2)c(OC)c1OC
InChIInChI=1S/C16H15NO3S/c1-18-14-5-4-11(15(19-2)16(14)20-3)8-13(9-17)12-6-7-21-10-12/h4-8,10H,1-3H3/b13-8-
InChIKeyJDBJHXRWDXNJHY-JYRVWZFOSA-N
XLogP3.84
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 961888
(E)-2-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 912018
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
thiophen-3-yl-(2,3,4-trimethoxyphenyl)methanone
CID 43588954
(E)-2-cyano-N,N-dimethyl-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 102471104
1-(2,2-diphenylethenyl)-2,3,4-trimethoxybenzene
CID 71322184
(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
CID 24740283
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345

Frequently Asked Questions

What is the IUPAC name of (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 70281149) is (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccsc2)c(OC)c1OC.
What is the InChIKey of (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JDBJHXRWDXNJHY-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-18-14-5-4-11(15(19-2)16(14)20-3)8-13(9-17)12-6-7-21-10-12/h4-8,10H,1-3H3/b13-8-.
What are the key properties of (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 301.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 70281149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).