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

C25H29N3O4S — CID 1149839

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H29N3O4S/c1-16-6-4-7-19(10-16)26-25(33)28(15-20-8-5-9-32-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4,6-7,10-13,20H,5,8-9,14-15H2,1-3H3,(H,26,33)(H,27,29)/t20-/m0/s1
InChIKeyNXOGYTFGRLTLBF-FQEVSTJZSA-N
MW467.59 g/mol
LogP4.23
Rot. Bonds7

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

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1149839) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1149839
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H29N3O4S/c1-16-6-4-7-19(10-16)26-25(33)28(15-20-8-5-9-32-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4,6-7,10-13,20H,5,8-9,14-15H2,1-3H3,(H,26,33)(H,27,29)/t20-/m0/s1
InChIKeyNXOGYTFGRLTLBF-FQEVSTJZSA-N
XLogP4.23
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
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-(3-chlorophenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137592
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3175761
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
3-(4-methoxyphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176197
3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25452466
3-(4-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 25452470
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1149986

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1149839) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NXOGYTFGRLTLBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-16-6-4-7-19(10-16)26-25(33)28(15-20-8-5-9-32-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4,6-7,10-13,20H,5,8-9,14-15H2,1-3H3,(H,26,33)(H,27,29)/t20-/m0/s1.
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 467.59 g/mol, XLogP of 4.23, 7 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]-3-(3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1149839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).