methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate

C15H18F2N2O4S — CID 119939096

IUPACmethyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2CSCCN2)c(OC(F)F)c1
InChIInChI=1S/C15H18F2N2O4S/c1-22-14(21)9-2-3-11(12(6-9)23-15(16)17)19-13(20)7-10-8-24-5-4-18-10/h2-3,6,10,15,18H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyVGWZTRQDTJVDDA-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.11
Rot. Bonds6

About methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate

methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate (PubChem CID 119939096) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
PubChem CID119939096
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Namemethyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2CSCCN2)c(OC(F)F)c1
InChIInChI=1S/C15H18F2N2O4S/c1-22-14(21)9-2-3-11(12(6-9)23-15(16)17)19-13(20)7-10-8-24-5-4-18-10/h2-3,6,10,15,18H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyVGWZTRQDTJVDDA-UHFFFAOYSA-N
XLogP2.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66420261
N-(4-fluoro-2-propoxyphenyl)-2-thiomorpholin-3-ylacetamide
CID 119940311
ethyl 4-(ethylamino)-3-[(2-thiomorpholin-3-ylacetyl)amino]benzoate
CID 119934972
2-thiomorpholin-3-yl-N-(2,3,4-trimethoxyphenyl)acetamide
CID 119938248
3-chloro-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoic acid
CID 66420522
2-thiomorpholin-3-yl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 66421203
N-(5-acetamido-2-methoxyphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935224
N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935910
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-3-(difluoromethoxy)benzoate
CID 120592195
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119937517
N-(2-propan-2-yloxy-3-pyridinyl)-2-thiomorpholin-3-ylacetamide
CID 66422480
methyl 2-[4-[(2-thiomorpholin-3-ylacetyl)amino]naphthalen-1-yl]oxyacetate;hydrochloride
CID 119940181

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate (CID 119939096) is methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CC2CSCCN2)c(OC(F)F)c1.
What is the InChIKey of methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
The InChIKey is VGWZTRQDTJVDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-22-14(21)9-2-3-11(12(6-9)23-15(16)17)19-13(20)7-10-8-24-5-4-18-10/h2-3,6,10,15,18H,4-5,7-8H2,1H3,(H,19,20).
What are the key properties of methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate?
methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate has a molecular weight of 360.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-4-[(2-thiomorpholin-3-ylacetyl)amino]benzoate is sourced from PubChem (CID 119939096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).