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

C27H24O5S — CID 22025550

IUPAC(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24O5S/c1-29-22-12-10-19(26-16-18-7-5-6-8-25(18)33-26)13-17(22)9-11-21(28)20-14-23(30-2)27(32-4)24(15-20)31-3/h5-16H,1-4H3/b11-9+
InChIKeyWBGOWDBYMVBLRG-PKNBQFBNSA-N
MW460.55 g/mol
LogP6.50
Rot. Bonds8

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

(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 22025550) has the molecular formula C27H24O5S and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID22025550
Molecular FormulaC27H24O5S
Molecular Weight460.55 g/mol
Exact Mass460.13
IUPAC Name(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24O5S/c1-29-22-12-10-19(26-16-18-7-5-6-8-25(18)33-26)13-17(22)9-11-21(28)20-14-23(30-2)27(32-4)24(15-20)31-3/h5-16H,1-4H3/b11-9+
InChIKeyWBGOWDBYMVBLRG-PKNBQFBNSA-N
XLogP6.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.50
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 22025550) is (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WBGOWDBYMVBLRG-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H24O5S/c1-29-22-12-10-19(26-16-18-7-5-6-8-25(18)33-26)13-17(22)9-11-21(28)20-14-23(30-2)27(32-4)24(15-20)31-3/h5-16H,1-4H3/b11-9+.
What are the key properties of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).