[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C22H21ClN2O7S2 — CID 23933211

IUPAC[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H21ClN2O7S2/c1-30-17-12-14(34(28,29)25-8-10-31-11-9-25)6-7-16(17)24-19(26)13-32-22(27)21-20(23)15-4-2-3-5-18(15)33-21/h2-7,12H,8-11,13H2,1H3,(H,24,26)
InChIKeyBIBXNWPZRYSJGI-UHFFFAOYSA-N
MW525.00 g/mol
LogP3.38
Rot. Bonds7

About [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 23933211) has the molecular formula C22H21ClN2O7S2 and a molecular weight of 525.00 g/mol. Its IUPAC name is [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID23933211
Molecular FormulaC22H21ClN2O7S2
Molecular Weight525.00 g/mol
Exact Mass524.05
IUPAC Name[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H21ClN2O7S2/c1-30-17-12-14(34(28,29)25-8-10-31-11-9-25)6-7-16(17)24-19(26)13-32-22(27)21-20(23)15-4-2-3-5-18(15)33-21/h2-7,12H,8-11,13H2,1H3,(H,24,26)
InChIKeyBIBXNWPZRYSJGI-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

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Related Compounds

[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23905521
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2357921
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 5142851
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 98388003
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2346465
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 3436179
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[(2-methoxyphenyl)methylamino]acetamide
CID 3791906
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
3-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 2578784

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 23933211) is [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is BIBXNWPZRYSJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7S2/c1-30-17-12-14(34(28,29)25-8-10-31-11-9-25)6-7-16(17)24-19(26)13-32-22(27)21-20(23)15-4-2-3-5-18(15)33-21/h2-7,12H,8-11,13H2,1H3,(H,24,26).
What are the key properties of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-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 [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23933211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).