3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C27H33N3O4S — CID 3169687

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CCNC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc1OC
InChIInChI=1S/C27H33N3O4S/c1-18-6-8-23-20(13-18)15-21(26(31)29-23)16-30(17-22-5-4-12-34-22)27(35)28-11-10-19-7-9-24(32-2)25(14-19)33-3/h6-9,13-15,22H,4-5,10-12,16-17H2,1-3H3,(H,28,35)(H,29,31)
InChIKeyABXHYEXPGRKNCA-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.95
Rot. Bonds9

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3169687) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3169687
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CCNC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc1OC
InChIInChI=1S/C27H33N3O4S/c1-18-6-8-23-20(13-18)15-21(26(31)29-23)16-30(17-22-5-4-12-34-22)27(35)28-11-10-19-7-9-24(32-2)25(14-19)33-3/h6-9,13-15,22H,4-5,10-12,16-17H2,1-3H3,(H,28,35)(H,29,31)
InChIKeyABXHYEXPGRKNCA-UHFFFAOYSA-N
XLogP3.95
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
3,4-dimethoxy-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3151701
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141037
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134268
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1150018
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
3-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 666781
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1149839

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 3169687) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1ccc(CCNC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2CCCO2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ABXHYEXPGRKNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-18-6-8-23-20(13-18)15-21(26(31)29-23)16-30(17-22-5-4-12-34-22)27(35)28-11-10-19-7-9-24(32-2)25(14-19)33-3/h6-9,13-15,22H,4-5,10-12,16-17H2,1-3H3,(H,28,35)(H,29,31).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 495.65 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).