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

C23H27N3O3S — CID 1169377

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C23H27N3O3S/c1-2-16-7-8-21-17(11-16)12-18(22(27)25-21)14-26(15-20-6-4-10-29-20)23(30)24-13-19-5-3-9-28-19/h3,5,7-9,11-12,20H,2,4,6,10,13-15H2,1H3,(H,24,30)(H,25,27)/t20-/m1/s1
InChIKeyRMGDWHKIXIDZQN-HXUWFJFHSA-N
MW425.55 g/mol
LogP3.74
Rot. Bonds7

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

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1169377) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1169377
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C23H27N3O3S/c1-2-16-7-8-21-17(11-16)12-18(22(27)25-21)14-26(15-20-6-4-10-29-20)23(30)24-13-19-5-3-9-28-19/h3,5,7-9,11-12,20H,2,4,6,10,13-15H2,1H3,(H,24,30)(H,25,27)/t20-/m1/s1
InChIKeyRMGDWHKIXIDZQN-HXUWFJFHSA-N
XLogP3.74
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.74
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-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169379
3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108211
3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108213
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133667
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1140353
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108189
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169391

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1169377) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCc3ccco3)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RMGDWHKIXIDZQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-16-7-8-21-17(11-16)12-18(22(27)25-21)14-26(15-20-6-4-10-29-20)23(30)24-13-19-5-3-9-28-19/h3,5,7-9,11-12,20H,2,4,6,10,13-15H2,1H3,(H,24,30)(H,25,27)/t20-/m1/s1.
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 425.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).