methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate

C24H22N4O7S — CID 17336527

IUPACmethyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C24H22N4O7S/c1-33-23(30)16-5-6-19(27-9-11-34-12-10-27)18(14-16)25-24(36)26-22(29)21-8-7-20(35-21)15-3-2-4-17(13-15)28(31)32/h2-8,13-14H,9-12H2,1H3,(H2,25,26,29,36)
InChIKeyLPGWWRPACBDYJD-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate

methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate (PubChem CID 17336527) has the molecular formula C24H22N4O7S and a molecular weight of 510.53 g/mol. Its IUPAC name is methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
PubChem CID17336527
Molecular FormulaC24H22N4O7S
Molecular Weight510.53 g/mol
Exact Mass510.12
IUPAC Namemethyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIInChI=1S/C24H22N4O7S/c1-33-23(30)16-5-6-19(27-9-11-34-12-10-27)18(14-16)25-24(36)26-22(29)21-8-7-20(35-21)15-3-2-4-17(13-15)28(31)32/h2-8,13-14H,9-12H2,1H3,(H2,25,26,29,36)
InChIKeyLPGWWRPACBDYJD-UHFFFAOYSA-N
XLogP3.60
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17116425
methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336542
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
methyl 3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336384
N-[(2-fluoro-4-iodophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17115383
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608

Frequently Asked Questions

What is the IUPAC name of methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate (CID 17336527) is methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1.
What is the InChIKey of methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
The InChIKey is LPGWWRPACBDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-33-23(30)16-5-6-19(27-9-11-34-12-10-27)18(14-16)25-24(36)26-22(29)21-8-7-20(35-21)15-3-2-4-17(13-15)28(31)32/h2-8,13-14H,9-12H2,1H3,(H2,25,26,29,36).
What are the key properties of methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate has a molecular weight of 510.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-morpholin-4-yl-3-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17336527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).