[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate

C21H12Cl2N2O3S — CID 19122170

IUPAC[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H12Cl2N2O3S/c22-11-3-5-13(16(23)8-11)19-14-6-4-12(27-21(26)18-2-1-7-29-18)9-17(14)28-20(25)15(19)10-24/h1-9,19H,25H2
InChIKeyADCJWAOPQZKMDQ-UHFFFAOYSA-N
MW443.31 g/mol
LogP5.49
Rot. Bonds3

About [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (PubChem CID 19122170) has the molecular formula C21H12Cl2N2O3S and a molecular weight of 443.31 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
PubChem CID19122170
Molecular FormulaC21H12Cl2N2O3S
Molecular Weight443.31 g/mol
Exact Mass441.99
IUPAC Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H12Cl2N2O3S/c22-11-3-5-13(16(23)8-11)19-14-6-4-12(27-21(26)18-2-1-7-29-18)9-17(14)28-20(25)15(19)10-24/h1-9,19H,25H2
InChIKeyADCJWAOPQZKMDQ-UHFFFAOYSA-N
XLogP5.49
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.49
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-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19121054
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19121931
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122410
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19122142
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
(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-(2,4-dichlorophenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19128376
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19122212
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122208
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19122202
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (CID 19122170) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The InChIKey is ADCJWAOPQZKMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3S/c22-11-3-5-13(16(23)8-11)19-14-6-4-12(27-21(26)18-2-1-7-29-18)9-17(14)28-20(25)15(19)10-24/h1-9,19H,25H2.
What are the key properties of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate has a molecular weight of 443.31 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 19122170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).