methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate

C17H20N2O3S — CID 666194

IUPACmethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIInChI=1S/C17H20N2O3S/c1-21-17(20)15-11-13(18-12-14-3-2-10-23-14)4-5-16(15)19-6-8-22-9-7-19/h2-5,10-11,18H,6-9,12H2,1H3
InChIKeyHSLSWLOVDVSQGB-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate

methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate (PubChem CID 666194) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate
PubChem CID666194
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIInChI=1S/C17H20N2O3S/c1-21-17(20)15-11-13(18-12-14-3-2-10-23-14)4-5-16(15)19-6-8-22-9-7-19/h2-5,10-11,18H,6-9,12H2,1H3
InChIKeyHSLSWLOVDVSQGB-UHFFFAOYSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-Morpholin-4-yl-5-nitro-benzoic acid 4-methylsulfanyl-benzyl ester
CID 7404291
Ethyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 3162053
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
Ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2876601
Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
Methyl 2-[(2-thienylcarbonyl)amino]benzoate
CID 681893
Methyl 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 667122
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
Dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 821004
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3432786
methyl 2-({[4-(2-thienyl)tetrahydro-2H-pyran-4-yl]carbonyl}amino)benzoate
CID 7243526
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602649

Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
The IUPAC name of methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate (CID 666194) is methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate is COC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
The InChIKey is HSLSWLOVDVSQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-21-17(20)15-11-13(18-12-14-3-2-10-23-14)4-5-16(15)19-6-8-22-9-7-19/h2-5,10-11,18H,6-9,12H2,1H3.
What are the key properties of methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate has a molecular weight of 332.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate is sourced from PubChem (CID 666194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).