tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate

C16H19Cl2NO5S — CID 59888576

IUPACtert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate
SMILESCOC(=O)CSc1cc(Cl)c(C(=O)NCC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H19Cl2NO5S/c1-16(2,3)24-13(20)7-19-15(22)9-5-11(18)12(6-10(9)17)25-8-14(21)23-4/h5-6H,7-8H2,1-4H3,(H,19,22)
InChIKeyVXKXLBHOURQGSD-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate

tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate (PubChem CID 59888576) has the molecular formula C16H19Cl2NO5S and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate
PubChem CID59888576
Molecular FormulaC16H19Cl2NO5S
Molecular Weight408.30 g/mol
Exact Mass407.04
IUPAC Nametert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate
SMILESCOC(=O)CSc1cc(Cl)c(C(=O)NCC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H19Cl2NO5S/c1-16(2,3)24-13(20)7-19-15(22)9-5-11(18)12(6-10(9)17)25-8-14(21)23-4/h5-6H,7-8H2,1-4H3,(H,19,22)
InChIKeyVXKXLBHOURQGSD-UHFFFAOYSA-N
XLogP3.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate (CID 59888576) is tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate is COC(=O)CSc1cc(Cl)c(C(=O)NCC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate?
The InChIKey is VXKXLBHOURQGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO5S/c1-16(2,3)24-13(20)7-19-15(22)9-5-11(18)12(6-10(9)17)25-8-14(21)23-4/h5-6H,7-8H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate?
tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate has a molecular weight of 408.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2,5-dichloro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoyl]amino]acetate is sourced from PubChem (CID 59888576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).