[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate

C23H27NO7S — CID 3112741

IUPAC[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H27NO7S/c1-5-30-18-12-15(22(32)24-8-10-29-11-9-24)6-7-17(18)31-23(25)16-13-19(26-2)21(28-4)20(14-16)27-3/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyGDZCKTJAECBXFR-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.34
Rot. Bonds8

About [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 3112741) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
PubChem CID3112741
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H27NO7S/c1-5-30-18-12-15(22(32)24-8-10-29-11-9-24)6-7-17(18)31-23(25)16-13-19(26-2)21(28-4)20(14-16)27-3/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyGDZCKTJAECBXFR-UHFFFAOYSA-N
XLogP3.34
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 1102766
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2-phenylacetate
CID 1041882
[2-methoxy-5-(morpholine-4-carbothioyl)phenyl] 2-fluorobenzoate
CID 4263182
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
morpholin-4-yl-(5,6,7-trimethoxynaphthalen-2-yl)methanethione
CID 110182583
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-nitrobenzoate
CID 1127216
(2,3-dimethoxyphenyl)methyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 24980785
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanethione
CID 23961778
methyl 4-(morpholine-4-carbothioyl)benzoate
CID 974575

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate (CID 3112741) is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is GDZCKTJAECBXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-5-30-18-12-15(22(32)24-8-10-29-11-9-24)6-7-17(18)31-23(25)16-13-19(26-2)21(28-4)20(14-16)27-3/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate?
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 461.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3112741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).