[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C20H22N2O6S — CID 9385911

IUPAC[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22N2O6S/c1-14(23)16-9-18(21-10-16)20(25)28-12-19(24)22(11-15-5-3-2-4-6-15)17-7-8-29(26,27)13-17/h2-6,9-10,17,21H,7-8,11-13H2,1H3/t17-/m0/s1
InChIKeyBTRBRYFXUVNRIQ-KRWDZBQOSA-N
MW418.47 g/mol
LogP1.59
Rot. Bonds7

About [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385911) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385911
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22N2O6S/c1-14(23)16-9-18(21-10-16)20(25)28-12-19(24)22(11-15-5-3-2-4-6-15)17-7-8-29(26,27)13-17/h2-6,9-10,17,21H,7-8,11-13H2,1H3/t17-/m0/s1
InChIKeyBTRBRYFXUVNRIQ-KRWDZBQOSA-N
XLogP1.59
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385881
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 41489084
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 41409699
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564690
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
[2-[benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4840651
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386464
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385911) is [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is BTRBRYFXUVNRIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14(23)16-9-18(21-10-16)20(25)28-12-19(24)22(11-15-5-3-2-4-6-15)17-7-8-29(26,27)13-17/h2-6,9-10,17,21H,7-8,11-13H2,1H3/t17-/m0/s1.
What are the key properties of [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).