1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C28H36N4O2S — CID 25409633

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC
InChIInChI=1S/C28H36N4O2S/c1-5-31-15-9-10-23(31)18-32(28(35)29-24-11-7-8-12-25(24)34-6-2)17-22-16-21-14-13-19(3)20(4)26(21)30-27(22)33/h7-8,11-14,16,23H,5-6,9-10,15,17-18H2,1-4H3,(H,29,35)(H,30,33)/t23-/m0/s1
InChIKeyBHNGUYDXUPDCOT-QHCPKHFHSA-N
MW492.69 g/mol
LogP5.23
Rot. Bonds8

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 25409633) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
PubChem CID25409633
Molecular FormulaC28H36N4O2S
Molecular Weight492.69 g/mol
Exact Mass492.26
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC
InChIInChI=1S/C28H36N4O2S/c1-5-31-15-9-10-23(31)18-32(28(35)29-24-11-7-8-12-25(24)34-6-2)17-22-16-21-14-13-19(3)20(4)26(21)30-27(22)33/h7-8,11-14,16,23H,5-6,9-10,15,17-18H2,1-4H3,(H,29,35)(H,30,33)/t23-/m0/s1
InChIKeyBHNGUYDXUPDCOT-QHCPKHFHSA-N
XLogP5.23
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.23
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

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,3-dimethylphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 1434865
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 3192122
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 1462366
3-(4-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea
CID 1462373
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1149513
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 652717
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 25452247
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 25452925
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245
methyl 2-[[cyclohexyl-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 3174181
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 1175201
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
CID 3171154

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 25409633) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is BHNGUYDXUPDCOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-5-31-15-9-10-23(31)18-32(28(35)29-24-11-7-8-12-25(24)34-6-2)17-22-16-21-14-13-19(3)20(4)26(21)30-27(22)33/h7-8,11-14,16,23H,5-6,9-10,15,17-18H2,1-4H3,(H,29,35)(H,30,33)/t23-/m0/s1.
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 492.69 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethoxyphenyl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 25409633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).