methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate

C24H25N7O10S — CID 155699051

IUPACmethyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H25N7O10S/c1-14(32)26-15-9-19(29(7-5-23(33)40-3)8-6-24(34)41-4)21(39-2)10-16(15)27-28-17-11-22(42-13-25)20(31(37)38)12-18(17)30(35)36/h9-12H,5-8H2,1-4H3,(H,26,32)/b28-27+
InChIKeyYRFIMXMVGXPQMY-BYYHNAKLSA-N
MW603.57 g/mol
LogP4.39
Rot. Bonds14

About methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate

methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate (PubChem CID 155699051) has the molecular formula C24H25N7O10S and a molecular weight of 603.57 g/mol. Its IUPAC name is methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
PubChem CID155699051
Molecular FormulaC24H25N7O10S
Molecular Weight603.57 g/mol
Exact Mass603.14
IUPAC Namemethyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H25N7O10S/c1-14(32)26-15-9-19(29(7-5-23(33)40-3)8-6-24(34)41-4)21(39-2)10-16(15)27-28-17-11-22(42-13-25)20(31(37)38)12-18(17)30(35)36/h9-12H,5-8H2,1-4H3,(H,26,32)/b28-27+
InChIKeyYRFIMXMVGXPQMY-BYYHNAKLSA-N
XLogP4.39
TPSA228.96 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 164959642
N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 155699021
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
CID 21118076
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 155148661
N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 135772764
methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 170842542
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethynyl)amino]-4-methoxyphenyl]acetamide
CID 59118942
N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 102503883
methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
CID 129215607

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The IUPAC name of methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate (CID 155699051) is methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The canonical SMILES for methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate is COC(=O)CCN(CCC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
The InChIKey is YRFIMXMVGXPQMY-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H25N7O10S/c1-14(32)26-15-9-19(29(7-5-23(33)40-3)8-6-24(34)41-4)21(39-2)10-16(15)27-28-17-11-22(42-13-25)20(31(37)38)12-18(17)30(35)36/h9-12H,5-8H2,1-4H3,(H,26,32)/b28-27+.
What are the key properties of methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate?
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate has a molecular weight of 603.57 g/mol, XLogP of 4.39, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate is sourced from PubChem (CID 155699051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).