[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate

C27H24N2O6S — CID 19124413

IUPAC[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24N2O6S/c1-31-22-11-16(12-23(32-2)25(22)33-3)27(30)34-17-7-10-19-21(13-17)35-26(29)20(14-28)24(19)15-5-8-18(36-4)9-6-15/h5-13,24H,29H2,1-4H3
InChIKeyPVTHXPMGXUJCLE-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.87
Rot. Bonds7

About [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate (PubChem CID 19124413) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
PubChem CID19124413
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C27H24N2O6S/c1-31-22-11-16(12-23(32-2)25(22)33-3)27(30)34-17-7-10-19-21(13-17)35-26(29)20(14-28)24(19)15-5-8-18(36-4)9-6-15/h5-13,24H,29H2,1-4H3
InChIKeyPVTHXPMGXUJCLE-UHFFFAOYSA-N
XLogP4.87
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129046
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19120819
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124173
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19123465
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129406
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19122758

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate (CID 19124413) is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is PVTHXPMGXUJCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-31-22-11-16(12-23(32-2)25(22)33-3)27(30)34-17-7-10-19-21(13-17)35-26(29)20(14-28)24(19)15-5-8-18(36-4)9-6-15/h5-13,24H,29H2,1-4H3.
What are the key properties of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate?
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 504.56 g/mol, XLogP of 4.87, 7 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] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 19124413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).