[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate

C23H17N3O6S2 — CID 171691965

IUPAC[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C23H17N3O6S2/c1-33-17-7-2-14(3-8-17)22-19-11-6-16(12-21(19)31-23(25)20(22)13-24)32-34(29,30)18-9-4-15(5-10-18)26(27)28/h2-12,22H,25H2,1H3
InChIKeyJGPKZDXZKIBTDT-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.30
Rot. Bonds6

About [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate (PubChem CID 171691965) has the molecular formula C23H17N3O6S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
PubChem CID171691965
Molecular FormulaC23H17N3O6S2
Molecular Weight495.54 g/mol
Exact Mass495.06
IUPAC Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C23H17N3O6S2/c1-33-17-7-2-14(3-8-17)22-19-11-6-16(12-21(19)31-23(25)20(22)13-24)32-34(29,30)18-9-4-15(5-10-18)26(27)28/h2-12,22H,25H2,1H3
InChIKeyJGPKZDXZKIBTDT-UHFFFAOYSA-N
XLogP4.30
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124458
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate
CID 166597324
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
CID 171336757
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124413

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate (CID 171691965) is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate is CSc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
The InChIKey is JGPKZDXZKIBTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S2/c1-33-17-7-2-14(3-8-17)22-19-11-6-16(12-21(19)31-23(25)20(22)13-24)32-34(29,30)18-9-4-15(5-10-18)26(27)28/h2-12,22H,25H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate has a molecular weight of 495.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 171691965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).