4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one

C26H28ClNO5S — CID 3871460

IUPAC4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)Cc2csc3ccc(Cl)cc23)CCO1
InChIInChI=1S/C26H28ClNO5S/c1-17(29)3-4-18-5-7-23(24(11-18)31-2)33-15-21-14-28(9-10-32-21)26(30)12-19-16-34-25-8-6-20(27)13-22(19)25/h5-8,11,13,16,21H,3-4,9-10,12,14-15H2,1-2H3
InChIKeyWDPBZXMUFLZKEC-UHFFFAOYSA-N
MW502.03 g/mol
LogP4.93
Rot. Bonds9

About 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one

4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one (PubChem CID 3871460) has the molecular formula C26H28ClNO5S and a molecular weight of 502.03 g/mol. Its IUPAC name is 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
PubChem CID3871460
Molecular FormulaC26H28ClNO5S
Molecular Weight502.03 g/mol
Exact Mass501.14
IUPAC Name4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)Cc2csc3ccc(Cl)cc23)CCO1
InChIInChI=1S/C26H28ClNO5S/c1-17(29)3-4-18-5-7-23(24(11-18)31-2)33-15-21-14-28(9-10-32-21)26(30)12-19-16-34-25-8-6-20(27)13-22(19)25/h5-8,11,13,16,21H,3-4,9-10,12,14-15H2,1-2H3
InChIKeyWDPBZXMUFLZKEC-UHFFFAOYSA-N
XLogP4.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one with MolForge

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Related Compounds

1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
CID 3778258
4-[3-methoxy-4-[[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one
CID 3750249
4-[3-methoxy-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]morpholin-2-yl]methoxy]phenyl]butan-2-one
CID 3817337
3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile
CID 4983266
2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 3836749
[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate
CID 74225382
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
4-[4-[[4-(5-hex-1-ynylpyridine-3-carbonyl)morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
CID 3831565
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
CID 3846118
1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46100350

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
The IUPAC name of 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one (CID 3871460) is 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one.
What is the SMILES notation for 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
The canonical SMILES for 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one is COc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)Cc2csc3ccc(Cl)cc23)CCO1.
What is the InChIKey of 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
The InChIKey is WDPBZXMUFLZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5S/c1-17(29)3-4-18-5-7-23(24(11-18)31-2)33-15-21-14-28(9-10-32-21)26(30)12-19-16-34-25-8-6-20(27)13-22(19)25/h5-8,11,13,16,21H,3-4,9-10,12,14-15H2,1-2H3.
What are the key properties of 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one?
4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one has a molecular weight of 502.03 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one is sourced from PubChem (CID 3871460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).