(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

C27H26O6S — CID 18318589

IUPAC(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCOc1c(OC)cc(C(=O)c2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1OC
InChIInChI=1S/C27H26O6S/c1-6-33-26-21(31-4)13-17(14-22(26)32-5)25(28)24-20-12-11-19(30-3)15-23(20)34-27(24)16-7-9-18(29-2)10-8-16/h7-15H,6H2,1-5H3
InChIKeyRPYXKZQWUDESTI-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.23
Rot. Bonds9

About (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone

(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 18318589) has the molecular formula C27H26O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
PubChem CID18318589
Molecular FormulaC27H26O6S
Molecular Weight478.57 g/mol
Exact Mass478.15
IUPAC Name(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
SMILESCCOc1c(OC)cc(C(=O)c2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1OC
InChIInChI=1S/C27H26O6S/c1-6-33-26-21(31-4)13-17(14-22(26)32-5)25(28)24-20-12-11-19(30-3)15-23(20)34-27(24)16-7-9-18(29-2)10-8-16/h7-15H,6H2,1-5H3
InChIKeyRPYXKZQWUDESTI-UHFFFAOYSA-N
XLogP6.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The IUPAC name of (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone (CID 18318589) is (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The canonical SMILES for (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is CCOc1c(OC)cc(C(=O)c2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1OC.
What is the InChIKey of (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
The InChIKey is RPYXKZQWUDESTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6S/c1-6-33-26-21(31-4)13-17(14-22(26)32-5)25(28)24-20-12-11-19(30-3)15-23(20)34-27(24)16-7-9-18(29-2)10-8-16/h7-15H,6H2,1-5H3.
What are the key properties of (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone?
(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 478.57 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 18318589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).