[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C21H25ClN2O6S2 — CID 24980248

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(C)CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25ClN2O6S2/c1-13(2)10-24(14-7-8-32(28,29)12-14)17(25)11-30-18(26)9-23-21(27)20-19(22)15-5-3-4-6-16(15)31-20/h3-6,13-14H,7-12H2,1-2H3,(H,23,27)
InChIKeyPKDYQEMWNHVJTM-UHFFFAOYSA-N
MW501.03 g/mol
LogP2.50
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 24980248) has the molecular formula C21H25ClN2O6S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID24980248
Molecular FormulaC21H25ClN2O6S2
Molecular Weight501.03 g/mol
Exact Mass500.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCC(C)CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25ClN2O6S2/c1-13(2)10-24(14-7-8-32(28,29)12-14)17(25)11-30-18(26)9-23-21(27)20-19(22)15-5-3-4-6-16(15)31-20/h3-6,13-14H,7-12H2,1-2H3,(H,23,27)
InChIKeyPKDYQEMWNHVJTM-UHFFFAOYSA-N
XLogP2.50
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 24980248) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CC(C)CN(C(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is PKDYQEMWNHVJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S2/c1-13(2)10-24(14-7-8-32(28,29)12-14)17(25)11-30-18(26)9-23-21(27)20-19(22)15-5-3-4-6-16(15)31-20/h3-6,13-14H,7-12H2,1-2H3,(H,23,27).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 501.03 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 24980248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).