methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate

C18H19NO5S — CID 995672

IUPACmethyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-22-15-9-13(18(21)24-3)14(10-16(15)23-2)19-17(20)11-25-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyMGANXFCEXFAGHB-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.22
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate

methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 995672) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate
PubChem CID995672
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-22-15-9-13(18(21)24-3)14(10-16(15)23-2)19-17(20)11-25-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeyMGANXFCEXFAGHB-UHFFFAOYSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate (CID 995672) is methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is MGANXFCEXFAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-22-15-9-13(18(21)24-3)14(10-16(15)23-2)19-17(20)11-25-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate?
methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 995672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).