dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate

C27H22N2O6S — CID 90934101

IUPACdibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate
SMILESCC(Cc1cc2ccccc2s1)(C(=O)ONC(=O)c1ccccc1)C(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O6S/c1-27(17-21-16-20-14-8-9-15-22(20)36-21,25(32)34-28-23(30)18-10-4-2-5-11-18)26(33)35-29-24(31)19-12-6-3-7-13-19/h2-16H,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyJMARBWKNYKXATM-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.23
Rot. Bonds6

About dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate

dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate (PubChem CID 90934101) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate
PubChem CID90934101
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Namedibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate
SMILESCC(Cc1cc2ccccc2s1)(C(=O)ONC(=O)c1ccccc1)C(=O)ONC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O6S/c1-27(17-21-16-20-14-8-9-15-22(20)36-21,25(32)34-28-23(30)18-10-4-2-5-11-18)26(33)35-29-24(31)19-12-6-3-7-13-19/h2-16H,17H2,1H3,(H,28,30)(H,29,31)
InChIKeyJMARBWKNYKXATM-UHFFFAOYSA-N
XLogP4.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
CID 59072893
benzamido 2-methyl-2-phenylpropanoate
CID 174594755
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760
benzamido 2-amino-3,3-dimethylbutanoate
CID 57023501
methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride
CID 66813077
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid
CID 114911228
2-[1-(1-benzothiophen-2-ylmethoxy)ethenylamino]acetic acid
CID 144532145
benzamido acetate;ethane
CID 91379738
N-[(Z)-1-(1-benzothiophen-2-ylmethoxy)-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide
CID 143726685
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280

Frequently Asked Questions

What is the IUPAC name of dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate?
The IUPAC name of dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate (CID 90934101) is dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate.
What is the SMILES notation for dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate?
The canonical SMILES for dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate is CC(Cc1cc2ccccc2s1)(C(=O)ONC(=O)c1ccccc1)C(=O)ONC(=O)c1ccccc1.
What is the InChIKey of dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate?
The InChIKey is JMARBWKNYKXATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-27(17-21-16-20-14-8-9-15-22(20)36-21,25(32)34-28-23(30)18-10-4-2-5-11-18)26(33)35-29-24(31)19-12-6-3-7-13-19/h2-16H,17H2,1H3,(H,28,30)(H,29,31).
What are the key properties of dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate?
dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate has a molecular weight of 502.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzamido 2-(1-benzothiophen-2-ylmethyl)-2-methylpropanedioate is sourced from PubChem (CID 90934101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).