[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate

C21H23NO4S — CID 1041882

IUPAC[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)Cc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-2-25-19-15-17(21(27)22-10-12-24-13-11-22)8-9-18(19)26-20(23)14-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3
InChIKeyNXFCQILRVLZFJX-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.24
Rot. Bonds6

About [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate (PubChem CID 1041882) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
PubChem CID1041882
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)Cc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-2-25-19-15-17(21(27)22-10-12-24-13-11-22)8-9-18(19)26-20(23)14-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3
InChIKeyNXFCQILRVLZFJX-UHFFFAOYSA-N
XLogP3.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
CID 3112741
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
propan-2-yl 2-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetate
CID 171349786
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
phenacyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 18281736
(3-amino-4-ethoxyphenyl)-morpholin-4-ylmethanone
CID 28689916
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-ethoxy-4-propoxybenzoate
CID 55326204
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate?
The IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate (CID 1041882) is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate.
What is the SMILES notation for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate?
The canonical SMILES for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate is CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)Cc1ccccc1.
What is the InChIKey of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate?
The InChIKey is NXFCQILRVLZFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-25-19-15-17(21(27)22-10-12-24-13-11-22)8-9-18(19)26-20(23)14-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3.
What are the key properties of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate?
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate has a molecular weight of 385.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate is sourced from PubChem (CID 1041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).