ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate

C25H25N3O4S2 — CID 25237394

IUPACethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1
InChIInChI=1S/C25H25N3O4S2/c1-2-32-24(29)19-9-11-20(12-10-19)26-25(33)27-21-13-15-22(16-14-21)34(30,31)28-17-5-7-18-6-3-4-8-23(18)28/h3-4,6,8-16H,2,5,7,17H2,1H3,(H2,26,27,33)
InChIKeyJGJOSEIJFBFQGD-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.81
Rot. Bonds6

About ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate

ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate (PubChem CID 25237394) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
PubChem CID25237394
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Nameethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1
InChIInChI=1S/C25H25N3O4S2/c1-2-32-24(29)19-9-11-20(12-10-19)26-25(33)27-21-13-15-22(16-14-21)34(30,31)28-17-5-7-18-6-3-4-8-23(18)28/h3-4,6,8-16H,2,5,7,17H2,1H3,(H2,26,27,33)
InChIKeyJGJOSEIJFBFQGD-UHFFFAOYSA-N
XLogP4.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.81
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

ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 25237345
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3,4-diethoxybenzamide
CID 17320225
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 25237388
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3331319
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate (CID 25237394) is ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate?
The InChIKey is JGJOSEIJFBFQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-2-32-24(29)19-9-11-20(12-10-19)26-25(33)27-21-13-15-22(16-14-21)34(30,31)28-17-5-7-18-6-3-4-8-23(18)28/h3-4,6,8-16H,2,5,7,17H2,1H3,(H2,26,27,33).
What are the key properties of ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate?
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate has a molecular weight of 495.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate is sourced from PubChem (CID 25237394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).