1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C26H32N4O4S — CID 1137327

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C26H32N4O4S/c1-3-34-23-8-9-24-19(17-23)16-20(25(31)28-24)18-30(11-10-29-12-14-33-15-13-29)26(35)27-21-4-6-22(32-2)7-5-21/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,35)(H,28,31)
InChIKeyMCFLBNNFVBVKOQ-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.47
Rot. Bonds9

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 1137327) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID1137327
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C26H32N4O4S/c1-3-34-23-8-9-24-19(17-23)16-20(25(31)28-24)18-30(11-10-29-12-14-33-15-13-29)26(35)27-21-4-6-22(32-2)7-5-21/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,35)(H,28,31)
InChIKeyMCFLBNNFVBVKOQ-UHFFFAOYSA-N
XLogP3.47
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1140425
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1137331
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171829
3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149798
3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1137810
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 28605571
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 1137327) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is MCFLBNNFVBVKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-3-34-23-8-9-24-19(17-23)16-20(25(31)28-24)18-30(11-10-29-12-14-33-15-13-29)26(35)27-21-4-6-22(32-2)7-5-21/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,35)(H,28,31).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 496.63 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 1137327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).