(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal

C26H22O4S — CID 11711674

IUPAC(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(C=O)=C/c2cc(-c3cc4ccccc4s3)c(OC)cc2OC)cc1
InChIInChI=1S/C26H22O4S/c1-28-21-10-8-17(9-11-21)20(16-27)12-19-13-22(24(30-3)15-23(19)29-2)26-14-18-6-4-5-7-25(18)31-26/h4-16H,1-3H3/b20-12+
InChIKeyQAXJTNXFRMOOTN-UDWIEESQSA-N
MW430.53 g/mol
LogP6.33
Rot. Bonds7

About (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal

(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal (PubChem CID 11711674) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal
PubChem CID11711674
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Name(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(C=O)=C/c2cc(-c3cc4ccccc4s3)c(OC)cc2OC)cc1
InChIInChI=1S/C26H22O4S/c1-28-21-10-8-17(9-11-21)20(16-27)12-19-13-22(24(30-3)15-23(19)29-2)26-14-18-6-4-5-7-25(18)31-26/h4-16H,1-3H3/b20-12+
InChIKeyQAXJTNXFRMOOTN-UDWIEESQSA-N
XLogP6.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal?
The IUPAC name of (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal (CID 11711674) is (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal?
The canonical SMILES for (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal is COc1ccc(/C(C=O)=C/c2cc(-c3cc4ccccc4s3)c(OC)cc2OC)cc1.
What is the InChIKey of (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal?
The InChIKey is QAXJTNXFRMOOTN-UDWIEESQSA-N. The full InChI is InChI=1S/C26H22O4S/c1-28-21-10-8-17(9-11-21)20(16-27)12-19-13-22(24(30-3)15-23(19)29-2)26-14-18-6-4-5-7-25(18)31-26/h4-16H,1-3H3/b20-12+.
What are the key properties of (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal?
(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal has a molecular weight of 430.53 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 11711674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).