methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate

C29H29N3O6S — CID 1149916

IUPACmethyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C29H29N3O6S/c1-35-21-11-9-18(10-12-21)16-32(29(39)31-23-8-6-5-7-22(23)28(34)38-4)17-20-13-19-14-25(36-2)26(37-3)15-24(19)30-27(20)33/h5-15H,16-17H2,1-4H3,(H,30,33)(H,31,39)
InChIKeyRBDGZFWGJFXPGR-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.74
Rot. Bonds9

About methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate (PubChem CID 1149916) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate
PubChem CID1149916
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Namemethyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C29H29N3O6S/c1-35-21-11-9-18(10-12-21)16-32(29(39)31-23-8-6-5-7-22(23)28(34)38-4)17-20-13-19-14-25(36-2)26(37-3)15-24(19)30-27(20)33/h5-15H,16-17H2,1-4H3,(H,30,33)(H,31,39)
InChIKeyRBDGZFWGJFXPGR-UHFFFAOYSA-N
XLogP4.74
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate with MolForge

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Related Compounds

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1149871
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3184525
3-(2-ethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175963
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134227
methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
3-(4-ethylphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]thiourea
CID 1171804
methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142115
methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate
CID 1146368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate (CID 1149916) is methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate?
The InChIKey is RBDGZFWGJFXPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-35-21-11-9-18(10-12-21)16-32(29(39)31-23-8-6-5-7-22(23)28(34)38-4)17-20-13-19-14-25(36-2)26(37-3)15-24(19)30-27(20)33/h5-15H,16-17H2,1-4H3,(H,30,33)(H,31,39).
What are the key properties of methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate?
methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 547.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 1149916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).