1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C27H33N3O4S — CID 1150005

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc2cc(CN(CCc3ccccc3C)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C27H33N3O4S/c1-18-7-4-5-8-19(18)10-11-30(27(35)28-16-22-9-6-12-34-22)17-21-13-20-14-24(32-2)25(33-3)15-23(20)29-26(21)31/h4-5,7-8,13-15,22H,6,9-12,16-17H2,1-3H3,(H,28,35)(H,29,31)/t22-/m0/s1
InChIKeyKCEZZDYUAPKRNL-QFIPXVFZSA-N
MW495.65 g/mol
LogP3.95
Rot. Bonds9

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1150005) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1150005
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc2cc(CN(CCc3ccccc3C)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C27H33N3O4S/c1-18-7-4-5-8-19(18)10-11-30(27(35)28-16-22-9-6-12-34-22)17-21-13-20-14-24(32-2)25(33-3)15-23(20)29-26(21)31/h4-5,7-8,13-15,22H,6,9-12,16-17H2,1-3H3,(H,28,35)(H,29,31)/t22-/m0/s1
InChIKeyKCEZZDYUAPKRNL-QFIPXVFZSA-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-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146614
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
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3177203
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1149986
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136916
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea
CID 3177212
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108810
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1150005) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1cc2cc(CN(CCc3ccccc3C)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KCEZZDYUAPKRNL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-18-7-4-5-8-19(18)10-11-30(27(35)28-16-22-9-6-12-34-22)17-21-13-20-14-24(32-2)25(33-3)15-23(20)29-26(21)31/h4-5,7-8,13-15,22H,6,9-12,16-17H2,1-3H3,(H,28,35)(H,29,31)/t22-/m0/s1.
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]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 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1150005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).