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

C25H20O3S — CID 69493909

IUPAC3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-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
InChIKeyPIRNZAVHFFQNHP-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.48
Rot. Bonds6

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

3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 69493909) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID69493909
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-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
InChIKeyPIRNZAVHFFQNHP-UHFFFAOYSA-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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Related Compounds

(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22025550
(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 142235656
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
CID 21041600
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
(E)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-methylbenzoate
CID 3526800
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 69493909) is 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3cc4ccccc4s3)ccc2OC)cc1.
What is the InChIKey of 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PIRNZAVHFFQNHP-UHFFFAOYSA-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.
What are the key properties of 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
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 3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69493909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).