[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate

C16H20ClNO6S — CID 8616439

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
SMILESCOc1ccc(Cl)cc1CC(=O)OCC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO6S/c1-16(5-6-25(21,22)10-16)18-14(19)9-24-15(20)8-11-7-12(17)3-4-13(11)23-2/h3-4,7H,5-6,8-10H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyBLLZRFKQYHGJKQ-INIZCTEOSA-N
MW389.86 g/mol
LogP1.13
Rot. Bonds6

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate (PubChem CID 8616439) has the molecular formula C16H20ClNO6S and a molecular weight of 389.86 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
PubChem CID8616439
Molecular FormulaC16H20ClNO6S
Molecular Weight389.86 g/mol
Exact Mass389.07
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
SMILESCOc1ccc(Cl)cc1CC(=O)OCC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO6S/c1-16(5-6-25(21,22)10-16)18-14(19)9-24-15(20)8-11-7-12(17)3-4-13(11)23-2/h3-4,7H,5-6,8-10H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyBLLZRFKQYHGJKQ-INIZCTEOSA-N
XLogP1.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013607
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011225
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7755716
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503486
[2-(4-methoxyanilino)-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615173
[2-(2-methoxyanilino)-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615244
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18081197
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
methyl (2S)-2-[[2-[2-(5-chloro-2-methoxyphenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8616671
[2-(3-ethylanilino)-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615444

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate (CID 8616439) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate is COc1ccc(Cl)cc1CC(=O)OCC(=O)N[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
The InChIKey is BLLZRFKQYHGJKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20ClNO6S/c1-16(5-6-25(21,22)10-16)18-14(19)9-24-15(20)8-11-7-12(17)3-4-13(11)23-2/h3-4,7H,5-6,8-10H2,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate has a molecular weight of 389.86 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate is sourced from PubChem (CID 8616439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).