1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone

C25H26ClNO6S — CID 3778258

IUPAC1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
SMILESCOc1ccc(C(C)=O)c(OCC2CN(C(=O)Cc3csc4ccc(Cl)cc34)CCO2)c1OC
InChIInChI=1S/C25H26ClNO6S/c1-15(28)19-5-6-21(30-2)25(31-3)24(19)33-13-18-12-27(8-9-32-18)23(29)10-16-14-34-22-7-4-17(26)11-20(16)22/h4-7,11,14,18H,8-10,12-13H2,1-3H3
InChIKeyKBGVJWSKHPNDDI-UHFFFAOYSA-N
MW504.00 g/mol
LogP4.62
Rot. Bonds8

About 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone

1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone (PubChem CID 3778258) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
PubChem CID3778258
Molecular FormulaC25H26ClNO6S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Name1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
SMILESCOc1ccc(C(C)=O)c(OCC2CN(C(=O)Cc3csc4ccc(Cl)cc34)CCO2)c1OC
InChIInChI=1S/C25H26ClNO6S/c1-15(28)19-5-6-21(30-2)25(31-3)24(19)33-13-18-12-27(8-9-32-18)23(29)10-16-14-34-22-7-4-17(26)11-20(16)22/h4-7,11,14,18H,8-10,12-13H2,1-3H3
InChIKeyKBGVJWSKHPNDDI-UHFFFAOYSA-N
XLogP4.62
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone (CID 3778258) is 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone is COc1ccc(C(C)=O)c(OCC2CN(C(=O)Cc3csc4ccc(Cl)cc34)CCO2)c1OC.
What is the InChIKey of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone?
The InChIKey is KBGVJWSKHPNDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-15(28)19-5-6-21(30-2)25(31-3)24(19)33-13-18-12-27(8-9-32-18)23(29)10-16-14-34-22-7-4-17(26)11-20(16)22/h4-7,11,14,18H,8-10,12-13H2,1-3H3.
What are the key properties of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone?
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone has a molecular weight of 504.00 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 3778258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).