[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C26H21NO6S — CID 46793961

IUPAC[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)oc2c1ccc1ccccc12
InChIInChI=1S/C26H21NO6S/c1-17-21-12-11-18-7-5-6-10-22(18)25(21)33-24(17)26(29)32-15-23(28)27(19-8-3-2-4-9-19)20-13-14-34(30,31)16-20/h2-14,20H,15-16H2,1H3
InChIKeySMZXZZXLTWROAK-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.40
Rot. Bonds5

About [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 46793961) has the molecular formula C26H21NO6S and a molecular weight of 475.52 g/mol. Its IUPAC name is [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID46793961
Molecular FormulaC26H21NO6S
Molecular Weight475.52 g/mol
Exact Mass475.11
IUPAC Name[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)oc2c1ccc1ccccc12
InChIInChI=1S/C26H21NO6S/c1-17-21-12-11-18-7-5-6-10-22(18)25(21)33-24(17)26(29)32-15-23(28)27(19-8-3-2-4-9-19)20-13-14-34(30,31)16-20/h2-14,20H,15-16H2,1H3
InChIKeySMZXZZXLTWROAK-UHFFFAOYSA-N
XLogP4.40
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-chlorobenzoate
CID 7775577
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554143
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 2469247
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776111
ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylcarbamate
CID 102566492
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 47008512
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490

Frequently Asked Questions

What is the IUPAC name of [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 46793961) is [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N(c2ccccc2)C2C=CS(=O)(=O)C2)oc2c1ccc1ccccc12.
What is the InChIKey of [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is SMZXZZXLTWROAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6S/c1-17-21-12-11-18-7-5-6-10-22(18)25(21)33-24(17)26(29)32-15-23(28)27(19-8-3-2-4-9-19)20-13-14-34(30,31)16-20/h2-14,20H,15-16H2,1H3.
What are the key properties of [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)anilino)-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 46793961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).