O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate

C17H19I2NO3S — CID 167118198

IUPACO-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate
SMILESCN(CCCOC(=S)C(C)(I)CI)c1cc(=O)oc2ccccc12
InChIInChI=1S/C17H19I2NO3S/c1-17(19,11-18)16(24)22-9-5-8-20(2)13-10-15(21)23-14-7-4-3-6-12(13)14/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyFTEWMPZOOUFDFY-UHFFFAOYSA-N
MW571.22 g/mol
LogP4.59
Rot. Bonds7

About O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate

O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate (PubChem CID 167118198) has the molecular formula C17H19I2NO3S and a molecular weight of 571.22 g/mol. Its IUPAC name is O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate.

Molecular Properties

Compound NameO-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate
PubChem CID167118198
Molecular FormulaC17H19I2NO3S
Molecular Weight571.22 g/mol
Exact Mass570.92
IUPAC NameO-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate
SMILESCN(CCCOC(=S)C(C)(I)CI)c1cc(=O)oc2ccccc12
InChIInChI=1S/C17H19I2NO3S/c1-17(19,11-18)16(24)22-9-5-8-20(2)13-10-15(21)23-14-7-4-3-6-12(13)14/h3-4,6-7,10H,5,8-9,11H2,1-2H3
InChIKeyFTEWMPZOOUFDFY-UHFFFAOYSA-N
XLogP4.59
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
CID 158605000
2-[[methyl-(2-oxochromen-4-yl)carbamothioyl]amino]ethyl dihydrogen phosphate
CID 167274546
6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 167118165
6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 164525124
2-[[methyl-(2-oxochromen-4-yl)carbamoyl]amino]ethyl dihydrogen phosphate
CID 146227955
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
CID 160882643
5-[1-benzofuran-3-yl(methyl)amino]pentan-2-one
CID 115236413
methyl 2-[[2-[(6-tert-butyl-2-oxochromen-4-yl)-methylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 127026092
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
5-(2-oxochromen-4-yl)selanylpentyl 2-methylprop-2-enoate
CID 164525546

Frequently Asked Questions

What is the IUPAC name of O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate?
The IUPAC name of O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate (CID 167118198) is O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate.
What is the SMILES notation for O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate?
The canonical SMILES for O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate is CN(CCCOC(=S)C(C)(I)CI)c1cc(=O)oc2ccccc12.
What is the InChIKey of O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate?
The InChIKey is FTEWMPZOOUFDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19I2NO3S/c1-17(19,11-18)16(24)22-9-5-8-20(2)13-10-15(21)23-14-7-4-3-6-12(13)14/h3-4,6-7,10H,5,8-9,11H2,1-2H3.
What are the key properties of O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate?
O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate has a molecular weight of 571.22 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[methyl-(2-oxochromen-4-yl)amino]propyl] 2,3-diiodo-2-methylpropanethioate is sourced from PubChem (CID 167118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).