[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate

C26H27N3O9S2 — CID 4676305

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(NC(=O)c2cccs2)c1OC
InChIInChI=1S/C26H27N3O9S2/c1-35-21-14-17(13-20(24(21)36-2)28-25(31)22-7-4-12-39-22)26(32)38-16-23(30)27-18-5-3-6-19(15-18)40(33,34)29-8-10-37-11-9-29/h3-7,12-15H,8-11,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyXJZQVSFZAIUSDE-UHFFFAOYSA-N
MW589.65 g/mol
LogP2.83
Rot. Bonds10

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate (PubChem CID 4676305) has the molecular formula C26H27N3O9S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
PubChem CID4676305
Molecular FormulaC26H27N3O9S2
Molecular Weight589.65 g/mol
Exact Mass589.12
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(NC(=O)c2cccs2)c1OC
InChIInChI=1S/C26H27N3O9S2/c1-35-21-14-17(13-20(24(21)36-2)28-25(31)22-7-4-12-39-22)26(32)38-16-23(30)27-18-5-3-6-19(15-18)40(33,34)29-8-10-37-11-9-29/h3-7,12-15H,8-11,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyXJZQVSFZAIUSDE-UHFFFAOYSA-N
XLogP2.83
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 6530820
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
CID 2479547
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 55315274
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(3-chloroanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313533
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 4854297
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605012

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate (CID 4676305) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate is COc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(NC(=O)c2cccs2)c1OC.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The InChIKey is XJZQVSFZAIUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O9S2/c1-35-21-14-17(13-20(24(21)36-2)28-25(31)22-7-4-12-39-22)26(32)38-16-23(30)27-18-5-3-6-19(15-18)40(33,34)29-8-10-37-11-9-29/h3-7,12-15H,8-11,16H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate has a molecular weight of 589.65 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 4676305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).