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

C25H20O3S — CID 22025583

IUPAC(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)ccc2OC)cc1
InChIInChI=1S/C25H20O3S/c1-27-21-11-7-17(8-12-21)22(26)13-9-18-15-20(10-14-23(18)28-2)25-16-19-5-3-4-6-24(19)29-25/h3-16H,1-2H3/b13-9+
InChIKeyPIRNZAVHFFQNHP-UKTHLTGXSA-N
MW400.50 g/mol
LogP6.48
Rot. Bonds6

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

(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 22025583) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID22025583
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)ccc2OC)cc1
InChIInChI=1S/C25H20O3S/c1-27-21-11-7-17(8-12-21)22(26)13-9-18-15-20(10-14-23(18)28-2)25-16-19-5-3-4-6-24(19)29-25/h3-16H,1-2H3/b13-9+
InChIKeyPIRNZAVHFFQNHP-UKTHLTGXSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 22025583) is (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)ccc2OC)cc1.
What is the InChIKey of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PIRNZAVHFFQNHP-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H20O3S/c1-27-21-11-7-17(8-12-21)22(26)13-9-18-15-20(10-14-23(18)28-2)25-16-19-5-3-4-6-24(19)29-25/h3-16H,1-2H3/b13-9+.
What are the key properties of (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 400.50 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).