methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate

C25H27N3O5S — CID 3174199

IUPACmethyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C25H27N3O5S/c1-31-18-9-10-21-16(13-18)12-17(23(29)26-21)14-28(15-19-6-5-11-33-19)25(34)27-22-8-4-3-7-20(22)24(30)32-2/h3-4,7-10,12-13,19H,5-6,11,14-15H2,1-2H3,(H,26,29)(H,27,34)
InChIKeyHOQNDLOUJRRLPI-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.70
Rot. Bonds7

About methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate

methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate (PubChem CID 3174199) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
PubChem CID3174199
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C25H27N3O5S/c1-31-18-9-10-21-16(13-18)12-17(23(29)26-21)14-28(15-19-6-5-11-33-19)25(34)27-22-8-4-3-7-20(22)24(30)32-2/h3-4,7-10,12-13,19H,5-6,11,14-15H2,1-2H3,(H,26,29)(H,27,34)
InChIKeyHOQNDLOUJRRLPI-UHFFFAOYSA-N
XLogP3.70
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174200
methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551009
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1137885
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
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
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate (CID 3174199) is methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1.
What is the InChIKey of methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
The InChIKey is HOQNDLOUJRRLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-31-18-9-10-21-16(13-18)12-17(23(29)26-21)14-28(15-19-6-5-11-33-19)25(34)27-22-8-4-3-7-20(22)24(30)32-2/h3-4,7-10,12-13,19H,5-6,11,14-15H2,1-2H3,(H,26,29)(H,27,34).
What are the key properties of methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate has a molecular weight of 481.57 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 3174199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).