2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate

C26H19O5S- — CID 21041600

IUPAC2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C26H20O5S/c1-30-22-15-23(31-2)20(25-14-17-7-3-6-10-24(17)32-25)13-16(22)11-12-21(27)18-8-4-5-9-19(18)26(28)29/h3-15H,1-2H3,(H,28,29)/p-1/b12-11+
InChIKeyALTGDKDPUVAGOP-VAWYXSNFSA-M
MW443.50 g/mol
LogP4.85
Rot. Bonds7

About 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate

2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate (PubChem CID 21041600) has the molecular formula C26H19O5S- and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate.

Molecular Properties

Compound Name2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
PubChem CID21041600
Molecular FormulaC26H19O5S-
Molecular Weight443.50 g/mol
Exact Mass443.10
IUPAC Name2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C26H20O5S/c1-30-22-15-23(31-2)20(25-14-17-7-3-6-10-24(17)32-25)13-16(22)11-12-21(27)18-8-4-5-9-19(18)26(28)29/h3-15H,1-2H3,(H,28,29)/p-1/b12-11+
InChIKeyALTGDKDPUVAGOP-VAWYXSNFSA-M
XLogP4.85
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 142235656
2-[2-[(E)-3-(1,3-benzothiazol-7-yl)-3-oxoprop-1-enyl]-4-(1-benzothiophen-2-yl)-5-methoxyphenoxy]acetic acid
CID 10300674
2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid
CID 10299780
2-[4-(1-benzothiophen-2-yl)-5-methoxy-2-[(E)-3-oxo-3-quinazolin-8-ylprop-1-enyl]phenoxy]acetic acid
CID 10278423
(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal
CID 11711674
3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 69493909
(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22025550
2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid
CID 142103409
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
CID 10173610
2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21354836
N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
CID 11191334
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
The IUPAC name of 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate (CID 21041600) is 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate.
What is the SMILES notation for 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
The canonical SMILES for 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate is COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
The InChIKey is ALTGDKDPUVAGOP-VAWYXSNFSA-M. The full InChI is InChI=1S/C26H20O5S/c1-30-22-15-23(31-2)20(25-14-17-7-3-6-10-24(17)32-25)13-16(22)11-12-21(27)18-8-4-5-9-19(18)26(28)29/h3-15H,1-2H3,(H,28,29)/p-1/b12-11+.
What are the key properties of 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate?
2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate has a molecular weight of 443.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate is sourced from PubChem (CID 21041600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).