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

C26H29N3O5S — CID 3174200

IUPACmethyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1
InChIInChI=1S/C26H29N3O5S/c1-3-33-19-10-11-22-17(14-19)13-18(24(30)27-22)15-29(16-20-7-6-12-34-20)26(35)28-23-9-5-4-8-21(23)25(31)32-2/h4-5,8-11,13-14,20H,3,6-7,12,15-16H2,1-2H3,(H,27,30)(H,28,35)
InChIKeyLWIMUQAOPYXMPP-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.09
Rot. Bonds8

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

methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate (PubChem CID 3174200) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
PubChem CID3174200
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Namemethyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1
InChIInChI=1S/C26H29N3O5S/c1-3-33-19-10-11-22-17(14-19)13-18(24(30)27-22)15-29(16-20-7-6-12-34-20)26(35)28-23-9-5-4-8-21(23)25(31)32-2/h4-5,8-11,13-14,20H,3,6-7,12,15-16H2,1-2H3,(H,27,30)(H,28,35)
InChIKeyLWIMUQAOPYXMPP-UHFFFAOYSA-N
XLogP4.09
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551009
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142115
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3,3-diethyl-1-(oxolan-2-ylmethyl)urea
CID 3216643
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1459162
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate (CID 3174200) is methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate is CCOc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1.
What is the InChIKey of methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
The InChIKey is LWIMUQAOPYXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-33-19-10-11-22-17(14-19)13-18(24(30)27-22)15-29(16-20-7-6-12-34-20)26(35)28-23-9-5-4-8-21(23)25(31)32-2/h4-5,8-11,13-14,20H,3,6-7,12,15-16H2,1-2H3,(H,27,30)(H,28,35).
What are the key properties of methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate?
methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate has a molecular weight of 495.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 3174200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).