[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

C26H15Cl2FN2O3S — CID 19128941

IUPAC[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCc1ccc2c(Cl)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3c(F)cccc3Cl)sc2c1
InChIInChI=1S/C26H15Cl2FN2O3S/c1-12-5-7-15-20(9-12)35-24(23(15)28)26(32)33-13-6-8-14-19(10-13)34-25(31)16(11-30)21(14)22-17(27)3-2-4-18(22)29/h2-10,21H,31H2,1H3
InChIKeyYGYXSXIVFRYBRX-UHFFFAOYSA-N
MW525.39 g/mol
LogP7.09
Rot. Bonds3

About [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (PubChem CID 19128941) has the molecular formula C26H15Cl2FN2O3S and a molecular weight of 525.39 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
PubChem CID19128941
Molecular FormulaC26H15Cl2FN2O3S
Molecular Weight525.39 g/mol
Exact Mass524.02
IUPAC Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCc1ccc2c(Cl)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3c(F)cccc3Cl)sc2c1
InChIInChI=1S/C26H15Cl2FN2O3S/c1-12-5-7-15-20(9-12)35-24(23(15)28)26(32)33-13-6-8-14-19(10-13)34-25(31)16(11-30)21(14)22-17(27)3-2-4-18(22)29/h2-10,21H,31H2,1H3
InChIKeyYGYXSXIVFRYBRX-UHFFFAOYSA-N
XLogP7.09
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128005
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128557
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128509
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129493
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124066
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129325
[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
CID 129365843
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082
(2-amino-3-cyano-4-thiophen-2-yl-4H-chromen-7-yl) 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128414
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128462

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (CID 19128941) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is Cc1ccc2c(Cl)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3c(F)cccc3Cl)sc2c1.
What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is YGYXSXIVFRYBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Cl2FN2O3S/c1-12-5-7-15-20(9-12)35-24(23(15)28)26(32)33-13-6-8-14-19(10-13)34-25(31)16(11-30)21(14)22-17(27)3-2-4-18(22)29/h2-10,21H,31H2,1H3.
What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 525.39 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).