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

C25H18Cl2N2O4S — CID 19129046

IUPAC[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C25H18Cl2N2O4S/c1-31-23-19(26)9-14(10-20(23)27)25(30)32-15-5-8-17-21(11-15)33-24(29)18(12-28)22(17)13-3-6-16(34-2)7-4-13/h3-11,22H,29H2,1-2H3
InChIKeyVGOVOGGSCMSCDY-UHFFFAOYSA-N
MW513.40 g/mol
LogP6.16
Rot. Bonds5

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

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate (PubChem CID 19129046) has the molecular formula C25H18Cl2N2O4S and a molecular weight of 513.40 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
PubChem CID19129046
Molecular FormulaC25H18Cl2N2O4S
Molecular Weight513.40 g/mol
Exact Mass512.04
IUPAC Name[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C25H18Cl2N2O4S/c1-31-23-19(26)9-14(10-20(23)27)25(30)32-15-5-8-17-21(11-15)33-24(29)18(12-28)22(17)13-3-6-16(34-2)7-4-13/h3-11,22H,29H2,1-2H3
InChIKeyVGOVOGGSCMSCDY-UHFFFAOYSA-N
XLogP6.16
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 3,4,5-trimethoxybenzoate
CID 19124413
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129406
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128039
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124458
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129694
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129456
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19123951
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19120819
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19122112
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19127967

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate (CID 19129046) is [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate is COc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(SC)cc2)cc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
The InChIKey is VGOVOGGSCMSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4S/c1-31-23-19(26)9-14(10-20(23)27)25(30)32-15-5-8-17-21(11-15)33-24(29)18(12-28)22(17)13-3-6-16(34-2)7-4-13/h3-11,22H,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate has a molecular weight of 513.40 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 19129046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).