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

C21H13FN2O3S — CID 19121931

IUPAC[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O3S/c22-13-5-3-12(4-6-13)19-15-8-7-14(26-21(25)18-2-1-9-28-18)10-17(15)27-20(24)16(19)11-23/h1-10,19H,24H2
InChIKeyCESNZZUUQUEFHU-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.32
Rot. Bonds3

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

[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (PubChem CID 19121931) has the molecular formula C21H13FN2O3S and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
PubChem CID19121931
Molecular FormulaC21H13FN2O3S
Molecular Weight392.41 g/mol
Exact Mass392.06
IUPAC Name[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2C1c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O3S/c22-13-5-3-12(4-6-13)19-15-8-7-14(26-21(25)18-2-1-9-28-18)10-17(15)27-20(24)16(19)11-23/h1-10,19H,24H2
InChIKeyCESNZZUUQUEFHU-UHFFFAOYSA-N
XLogP4.32
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.32
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-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122170
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122410
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19121934
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19120992
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19121361

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (CID 19121931) is [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3cccs3)ccc2C1c1ccc(F)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The InChIKey is CESNZZUUQUEFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O3S/c22-13-5-3-12(4-6-13)19-15-8-7-14(26-21(25)18-2-1-9-28-18)10-17(15)27-20(24)16(19)11-23/h1-10,19H,24H2.
What are the key properties of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 4.32, 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-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 19121931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).