[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C13H14ClNO5S — CID 2095935

IUPAC[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C13H14ClNO5S/c1-19-12(17)6-15-11(16)7-20-13(18)9-5-8(21-2)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyFQDJKQKZCXDQQZ-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.51
Rot. Bonds6

About [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2095935) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2095935
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C13H14ClNO5S/c1-19-12(17)6-15-11(16)7-20-13(18)9-5-8(21-2)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyFQDJKQKZCXDQQZ-UHFFFAOYSA-N
XLogP1.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2095935) is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is COC(=O)CNC(=O)COC(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is FQDJKQKZCXDQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-19-12(17)6-15-11(16)7-20-13(18)9-5-8(21-2)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 331.78 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2095935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).