[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C26H22N2O6S — CID 2530909

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-32-21-13-19(20(14-22(21)33-2)28-25(30)23-8-5-11-35-23)26(31)34-15-24(29)27-18-10-9-16-6-3-4-7-17(16)12-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyWFEPXCOTGSJLPV-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.97
Rot. Bonds8

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 2530909) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
PubChem CID2530909
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1OC
InChIInChI=1S/C26H22N2O6S/c1-32-21-13-19(20(14-22(21)33-2)28-25(30)23-8-5-11-35-23)26(31)34-15-24(29)27-18-10-9-16-6-3-4-7-17(16)12-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyWFEPXCOTGSJLPV-UHFFFAOYSA-N
XLogP4.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 25037754
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 4299184
[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23878484
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23966770
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2448127
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2353398
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2460043

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 2530909) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1OC.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is WFEPXCOTGSJLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-32-21-13-19(20(14-22(21)33-2)28-25(30)23-8-5-11-35-23)26(31)34-15-24(29)27-18-10-9-16-6-3-4-7-17(16)12-18/h3-14H,15H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2530909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).