[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C22H21N3O8S2 — CID 25037754

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C22H21N3O8S2/c1-31-17-10-15(16(11-18(17)32-2)25-21(27)19-4-3-9-34-19)22(28)33-12-20(26)24-13-5-7-14(8-6-13)35(23,29)30/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)(H2,23,29,30)
InChIKeyLQPPWGDGQALJEQ-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.46
Rot. Bonds9

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 25037754) has the molecular formula C22H21N3O8S2 and a molecular weight of 519.56 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
PubChem CID25037754
Molecular FormulaC22H21N3O8S2
Molecular Weight519.56 g/mol
Exact Mass519.08
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C22H21N3O8S2/c1-31-17-10-15(16(11-18(17)32-2)25-21(27)19-4-3-9-34-19)22(28)33-12-20(26)24-13-5-7-14(8-6-13)35(23,29)30/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)(H2,23,29,30)
InChIKeyLQPPWGDGQALJEQ-UHFFFAOYSA-N
XLogP2.46
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2530909
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23878484
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 4299184
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2448127
[2-oxo-2-(3-sulfamoylanilino)ethyl] thiophene-2-carboxylate
CID 5029047
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2460043
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 25037754) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is LQPPWGDGQALJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8S2/c1-31-17-10-15(16(11-18(17)32-2)25-21(27)19-4-3-9-34-19)22(28)33-12-20(26)24-13-5-7-14(8-6-13)35(23,29)30/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)(H2,23,29,30).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 519.56 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 25037754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).