[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C23H20N2O4S — CID 16512729

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
InChIInChI=1S/C23H20N2O4S/c1-14(26)24-17-8-10-18(11-9-17)25-21(27)13-29-23(28)20-12-16-7-6-15-4-2-3-5-19(15)22(16)30-20/h2-5,8-12H,6-7,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyKDODCKVFEONPDG-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.27
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 16512729) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID16512729
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1
InChIInChI=1S/C23H20N2O4S/c1-14(26)24-17-8-10-18(11-9-17)25-21(27)13-29-23(28)20-12-16-7-6-15-4-2-3-5-19(15)22(16)30-20/h2-5,8-12H,6-7,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyKDODCKVFEONPDG-UHFFFAOYSA-N
XLogP4.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8902745
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512718
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7618941
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 16512723
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253201
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7620005
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512738

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 16512729) is [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2CC3)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is KDODCKVFEONPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14(26)24-17-8-10-18(11-9-17)25-21(27)13-29-23(28)20-12-16-7-6-15-4-2-3-5-19(15)22(16)30-20/h2-5,8-12H,6-7,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 16512729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).