[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C21H21NO6S — CID 8639296

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)oc2c1ccc1ccccc12
InChIInChI=1S/C21H21NO6S/c1-12-16-8-7-14-5-3-4-6-17(14)19(16)28-18(12)21(24)27-13(2)20(23)22-15-9-10-29(25,26)11-15/h3-8,13,15H,9-11H2,1-2H3,(H,22,23)/t13-,15-/m1/s1
InChIKeyTVIJQHYJUYMQGC-UKRRQHHQSA-N
MW415.47 g/mol
LogP2.74
Rot. Bonds4

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 8639296) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID8639296
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)oc2c1ccc1ccccc12
InChIInChI=1S/C21H21NO6S/c1-12-16-8-7-14-5-3-4-6-17(14)19(16)28-18(12)21(24)27-13(2)20(23)22-15-9-10-29(25,26)11-15/h3-8,13,15H,9-11H2,1-2H3,(H,22,23)/t13-,15-/m1/s1
InChIKeyTVIJQHYJUYMQGC-UKRRQHHQSA-N
XLogP2.74
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739012
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 27023364
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666683
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8848939
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639358
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959430
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 8639296) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)oc2c1ccc1ccccc12.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is TVIJQHYJUYMQGC-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-12-16-8-7-14-5-3-4-6-17(14)19(16)28-18(12)21(24)27-13(2)20(23)22-15-9-10-29(25,26)11-15/h3-8,13,15H,9-11H2,1-2H3,(H,22,23)/t13-,15-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 8639296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).