ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate

C36H32Cl2N2O7S — CID 143039674

IUPACethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate
SMILESCCOC(=O)C(CNC(=O)c1ccc(OCCOc2c(-c3ccc(Cl)cc3Cl)oc3ccccc3c2=O)cc1)NSc1ccc(C)cc1
InChIInChI=1S/C36H32Cl2N2O7S/c1-3-44-36(43)30(40-48-26-15-8-22(2)9-16-26)21-39-35(42)23-10-13-25(14-11-23)45-18-19-46-34-32(41)28-6-4-5-7-31(28)47-33(34)27-17-12-24(37)20-29(27)38/h4-17,20,30,40H,3,18-19,21H2,1-2H3,(H,39,42)
InChIKeyFBGDVTDIBGXNBI-UHFFFAOYSA-N
MW707.63 g/mol
LogP7.49
Rot. Bonds14

About ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate

ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate (PubChem CID 143039674) has the molecular formula C36H32Cl2N2O7S and a molecular weight of 707.63 g/mol. Its IUPAC name is ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate
PubChem CID143039674
Molecular FormulaC36H32Cl2N2O7S
Molecular Weight707.63 g/mol
Exact Mass706.13
IUPAC Nameethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate
SMILESCCOC(=O)C(CNC(=O)c1ccc(OCCOc2c(-c3ccc(Cl)cc3Cl)oc3ccccc3c2=O)cc1)NSc1ccc(C)cc1
InChIInChI=1S/C36H32Cl2N2O7S/c1-3-44-36(43)30(40-48-26-15-8-22(2)9-16-26)21-39-35(42)23-10-13-25(14-11-23)45-18-19-46-34-32(41)28-6-4-5-7-31(28)47-33(34)27-17-12-24(37)20-29(27)38/h4-17,20,30,40H,3,18-19,21H2,1-2H3,(H,39,42)
InChIKeyFBGDVTDIBGXNBI-UHFFFAOYSA-N
XLogP7.49
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.63
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate (CID 143039674) is ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate is CCOC(=O)C(CNC(=O)c1ccc(OCCOc2c(-c3ccc(Cl)cc3Cl)oc3ccccc3c2=O)cc1)NSc1ccc(C)cc1.
What is the InChIKey of ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate?
The InChIKey is FBGDVTDIBGXNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N2O7S/c1-3-44-36(43)30(40-48-26-15-8-22(2)9-16-26)21-39-35(42)23-10-13-25(14-11-23)45-18-19-46-34-32(41)28-6-4-5-7-31(28)47-33(34)27-17-12-24(37)20-29(27)38/h4-17,20,30,40H,3,18-19,21H2,1-2H3,(H,39,42).
What are the key properties of ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate?
ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate has a molecular weight of 707.63 g/mol, XLogP of 7.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-[2-(2,4-dichlorophenyl)-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfanylamino]propanoate is sourced from PubChem (CID 143039674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).