(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one

C26H22O5S — CID 142235656

IUPAC(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)c(O)cc2OC)c1
InChIInChI=1S/C26H22O5S/c1-29-19-10-18(11-20(14-19)30-2)22(27)9-8-16-12-21(23(28)15-24(16)31-3)26-13-17-6-4-5-7-25(17)32-26/h4-15,28H,1-3H3/b9-8+
InChIKeyFFACCRNTHYVHBV-CMDGGOBGSA-N
MW446.52 g/mol
LogP6.20
Rot. Bonds7

About (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 142235656) has the molecular formula C26H22O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID142235656
Molecular FormulaC26H22O5S
Molecular Weight446.52 g/mol
Exact Mass446.12
IUPAC Name(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)c(O)cc2OC)c1
InChIInChI=1S/C26H22O5S/c1-29-19-10-18(11-20(14-19)30-2)22(27)9-8-16-12-21(23(28)15-24(16)31-3)26-13-17-6-4-5-7-25(17)32-26/h4-15,28H,1-3H3/b9-8+
InChIKeyFFACCRNTHYVHBV-CMDGGOBGSA-N
XLogP6.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
CID 21041600
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
(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal
CID 11711674
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
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-[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)-5-methoxy-2-[(E)-3-oxo-3-quinazolin-8-ylprop-1-enyl]phenoxy]acetic acid
CID 10278423
2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid
CID 142103409
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one (CID 142235656) is (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)cc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)c(O)cc2OC)c1.
What is the InChIKey of (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FFACCRNTHYVHBV-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H22O5S/c1-29-19-10-18(11-20(14-19)30-2)22(27)9-8-16-12-21(23(28)15-24(16)31-3)26-13-17-6-4-5-7-25(17)32-26/h4-15,28H,1-3H3/b9-8+.
What are the key properties of (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 446.52 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 142235656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).