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

C18H22N2O3S — CID 3162053

IUPACethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIInChI=1S/C18H22N2O3S/c1-2-23-18(21)16-12-14(19-13-15-4-3-11-24-15)5-6-17(16)20-7-9-22-10-8-20/h3-6,11-12,19H,2,7-10,13H2,1H3
InChIKeyZKPGVCVMIYMSJO-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate (PubChem CID 3162053) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate
PubChem CID3162053
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIInChI=1S/C18H22N2O3S/c1-2-23-18(21)16-12-14(19-13-15-4-3-11-24-15)5-6-17(16)20-7-9-22-10-8-20/h3-6,11-12,19H,2,7-10,13H2,1H3
InChIKeyZKPGVCVMIYMSJO-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate (CID 3162053) is ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate is CCOC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1.
What is the InChIKey of ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
The InChIKey is ZKPGVCVMIYMSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-18(21)16-12-14(19-13-15-4-3-11-24-15)5-6-17(16)20-7-9-22-10-8-20/h3-6,11-12,19H,2,7-10,13H2,1H3.
What are the key properties of ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate?
ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate has a molecular weight of 346.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-morpholin-4-yl-5-(thiophen-2-ylmethylamino)benzoate is sourced from PubChem (CID 3162053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).