3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

C26H31N3O3S — CID 1169356

IUPAC3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1
InChIInChI=1S/C26H31N3O3S/c1-3-18-7-12-24-19(14-18)15-20(25(30)28-24)16-29(17-23-6-5-13-32-23)26(33)27-21-8-10-22(11-9-21)31-4-2/h7-12,14-15,23H,3-6,13,16-17H2,1-2H3,(H,27,33)(H,28,30)/t23-/m1/s1
InChIKeyPGGOZTJPCWPRFS-HSZRJFAPSA-N
MW465.62 g/mol
LogP4.87
Rot. Bonds8

About 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea

3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1169356) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1169356
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1
InChIInChI=1S/C26H31N3O3S/c1-3-18-7-12-24-19(14-18)15-20(25(30)28-24)16-29(17-23-6-5-13-32-23)26(33)27-21-8-10-22(11-9-21)31-4-2/h7-12,14-15,23H,3-6,13,16-17H2,1-2H3,(H,27,33)(H,28,30)/t23-/m1/s1
InChIKeyPGGOZTJPCWPRFS-HSZRJFAPSA-N
XLogP4.87
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133667
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
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169379
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551009
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174200
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1169356) is 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is CCOc1ccc(NC(=S)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is PGGOZTJPCWPRFS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-3-18-7-12-24-19(14-18)15-20(25(30)28-24)16-29(17-23-6-5-13-32-23)26(33)27-21-8-10-22(11-9-21)31-4-2/h7-12,14-15,23H,3-6,13,16-17H2,1-2H3,(H,27,33)(H,28,30)/t23-/m1/s1.
What are the key properties of 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 465.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1169356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).