methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate

C22H21ClN2O7S2 — CID 43873739

IUPACmethyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)ccc2s1
InChIInChI=1S/C22H21ClN2O7S2/c1-30-22(27)20-11-14-10-15(2-5-19(14)33-20)24-21(26)13-32-18-4-3-16(12-17(18)23)34(28,29)25-6-8-31-9-7-25/h2-5,10-12H,6-9,13H2,1H3,(H,24,26)
InChIKeyVGFQSYBPAJUJBS-UHFFFAOYSA-N
MW525.00 g/mol
LogP3.38
Rot. Bonds7

About methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 43873739) has the molecular formula C22H21ClN2O7S2 and a molecular weight of 525.00 g/mol. Its IUPAC name is methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID43873739
Molecular FormulaC22H21ClN2O7S2
Molecular Weight525.00 g/mol
Exact Mass524.05
IUPAC Namemethyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)ccc2s1
InChIInChI=1S/C22H21ClN2O7S2/c1-30-22(27)20-11-14-10-15(2-5-19(14)33-20)24-21(26)13-32-18-4-3-16(12-17(18)23)34(28,29)25-6-8-31-9-7-25/h2-5,10-12H,6-9,13H2,1H3,(H,24,26)
InChIKeyVGFQSYBPAJUJBS-UHFFFAOYSA-N
XLogP3.38
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.00
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1080666
N-(3-chloro-4-methoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 27017330
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 100800378
methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28548377
2-(2-chlorophenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1014094
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2490622
N-(4-acetamidophenyl)-2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)acetamide
CID 30147193
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 5124062
2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16547841
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(4-chloronaphthalen-1-yl)oxyacetamide
CID 16525258
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 28556016

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 43873739) is methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)ccc2s1.
What is the InChIKey of methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is VGFQSYBPAJUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7S2/c1-30-22(27)20-11-14-10-15(2-5-19(14)33-20)24-21(26)13-32-18-4-3-16(12-17(18)23)34(28,29)25-6-8-31-9-7-25/h2-5,10-12H,6-9,13H2,1H3,(H,24,26).
What are the key properties of methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 525.00 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43873739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).