1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C26H31N3O3S — CID 6551009

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3CC)cc2c1
InChIInChI=1S/C26H31N3O3S/c1-3-18-8-5-6-10-23(18)28-26(33)29(17-22-9-7-13-32-22)16-20-14-19-15-21(31-4-2)11-12-24(19)27-25(20)30/h5-6,8,10-12,14-15,22H,3-4,7,9,13,16-17H2,1-2H3,(H,27,30)(H,28,33)/t22-/m0/s1
InChIKeyROKXLMMZOMRUDG-QFIPXVFZSA-N
MW465.62 g/mol
LogP4.87
Rot. Bonds8

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 6551009) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID6551009
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3CC)cc2c1
InChIInChI=1S/C26H31N3O3S/c1-3-18-8-5-6-10-23(18)28-26(33)29(17-22-9-7-13-32-22)16-20-14-19-15-21(31-4-2)11-12-24(19)27-25(20)30/h5-6,8,10-12,14-15,22H,3-4,7,9,13,16-17H2,1-2H3,(H,27,30)(H,28,33)/t22-/m0/s1
InChIKeyROKXLMMZOMRUDG-QFIPXVFZSA-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'}

Analyze 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

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Related Compounds

methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174200
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-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176969
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1459162
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea
CID 3216643
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1149513

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 6551009) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3CC)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ROKXLMMZOMRUDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-3-18-8-5-6-10-23(18)28-26(33)29(17-22-9-7-13-32-22)16-20-14-19-15-21(31-4-2)11-12-24(19)27-25(20)30/h5-6,8,10-12,14-15,22H,3-4,7,9,13,16-17H2,1-2H3,(H,27,30)(H,28,33)/t22-/m0/s1.
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-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 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 6551009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).