[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate

C22H18O3S — CID 101174267

IUPAC[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate
SMILESCc1ccc2sc(/C=C/COC(=O)/C=C/C(=O)c3ccccc3)cc2c1
InChIInChI=1S/C22H18O3S/c1-16-9-11-21-18(14-16)15-19(26-21)8-5-13-25-22(24)12-10-20(23)17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3/b8-5+,12-10+
InChIKeyRITBTYUYTCOJQB-JPFJJCCVSA-N
MW362.45 g/mol
LogP5.21
Rot. Bonds6

About [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate

[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate (PubChem CID 101174267) has the molecular formula C22H18O3S and a molecular weight of 362.45 g/mol. Its IUPAC name is [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate.

Molecular Properties

Compound Name[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate
PubChem CID101174267
Molecular FormulaC22H18O3S
Molecular Weight362.45 g/mol
Exact Mass362.10
IUPAC Name[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate
SMILESCc1ccc2sc(/C=C/COC(=O)/C=C/C(=O)c3ccccc3)cc2c1
InChIInChI=1S/C22H18O3S/c1-16-9-11-21-18(14-16)15-19(26-21)8-5-13-25-22(24)12-10-20(23)17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3/b8-5+,12-10+
InChIKeyRITBTYUYTCOJQB-JPFJJCCVSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
3-(1-methylindol-2-yl)-1-phenylprop-2-en-1-one
CID 118108345
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300
(E)-3-[5-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]prop-2-enal
CID 132519698
2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate?
The IUPAC name of [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate (CID 101174267) is [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate.
What is the SMILES notation for [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate?
The canonical SMILES for [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate is Cc1ccc2sc(/C=C/COC(=O)/C=C/C(=O)c3ccccc3)cc2c1.
What is the InChIKey of [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate?
The InChIKey is RITBTYUYTCOJQB-JPFJJCCVSA-N. The full InChI is InChI=1S/C22H18O3S/c1-16-9-11-21-18(14-16)15-19(26-21)8-5-13-25-22(24)12-10-20(23)17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3/b8-5+,12-10+.
What are the key properties of [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate?
[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate has a molecular weight of 362.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate is sourced from PubChem (CID 101174267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).