ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate

C22H20O5S — CID 53233241

IUPACethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C22H20O5S/c1-4-27-22(24)16-8-7-15-12-21(28-20(15)13-16)17(23)9-5-14-6-10-18(25-2)19(11-14)26-3/h5-13H,4H2,1-3H3/b9-5+
InChIKeyFCAWVHZGOUBGMO-WEVVVXLNSA-N
MW396.46 g/mol
LogP4.99
Rot. Bonds7

About ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate

ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate (PubChem CID 53233241) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
PubChem CID53233241
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Nameethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C22H20O5S/c1-4-27-22(24)16-8-7-15-12-21(28-20(15)13-16)17(23)9-5-14-6-10-18(25-2)19(11-14)26-3/h5-13H,4H2,1-3H3/b9-5+
InChIKeyFCAWVHZGOUBGMO-WEVVVXLNSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 134391948
CID 134391948
CID 59913
CID 59913
CID 23035251
CID 23035251
CID 9804485
CID 9804485
CID 129781980
CID 129781980
CID 132022548
CID 132022548
CID 11831419
CID 11831419
CID 118732208
CID 118732208
CID 45104330
CID 45104330
CID 16098995
CID 16098995
CID 24202844
CID 24202844
CID 25058307
CID 25058307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate (CID 53233241) is ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate is CCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)sc2c1.
What is the InChIKey of ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
The InChIKey is FCAWVHZGOUBGMO-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H20O5S/c1-4-27-22(24)16-8-7-15-12-21(28-20(15)13-16)17(23)9-5-14-6-10-18(25-2)19(11-14)26-3/h5-13H,4H2,1-3H3/b9-5+.
What are the key properties of ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate?
ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 53233241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).