3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C27H32N4O5S — CID 1146426

IUPAC3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C27H32N4O5S/c1-2-34-22-5-3-21(4-6-22)28-27(37)31(8-7-30-9-11-33-12-10-30)18-20-15-19-16-24-25(36-14-13-35-24)17-23(19)29-26(20)32/h3-6,15-17H,2,7-14,18H2,1H3,(H,28,37)(H,29,32)
InChIKeyTWBOIEJZLRDSDV-UHFFFAOYSA-N
MW524.64 g/mol
LogP3.23
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 1146426) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID1146426
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C27H32N4O5S/c1-2-34-22-5-3-21(4-6-22)28-27(37)31(8-7-30-9-11-33-12-10-30)18-20-15-19-16-24-25(36-14-13-35-24)17-23(19)29-26(20)32/h3-6,15-17H,2,7-14,18H2,1H3,(H,28,37)(H,29,32)
InChIKeyTWBOIEJZLRDSDV-UHFFFAOYSA-N
XLogP3.23
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 1146426) is 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is TWBOIEJZLRDSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-2-34-22-5-3-21(4-6-22)28-27(37)31(8-7-30-9-11-33-12-10-30)18-20-15-19-16-24-25(36-14-13-35-24)17-23(19)29-26(20)32/h3-6,15-17H,2,7-14,18H2,1H3,(H,28,37)(H,29,32).
What are the key properties of 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 524.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 1146426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).