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

C23H18N2O5S — CID 19122410

IUPAC[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)c(OC)c1
InChIInChI=1S/C23H18N2O5S/c1-27-13-5-7-15(18(10-13)28-2)21-16-8-6-14(29-23(26)20-4-3-9-31-20)11-19(16)30-22(25)17(21)12-24/h3-11,21H,25H2,1-2H3
InChIKeyVIWJWMJIQZWUIM-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.20
Rot. Bonds5

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

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (PubChem CID 19122410) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
PubChem CID19122410
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)c(OC)c1
InChIInChI=1S/C23H18N2O5S/c1-27-13-5-7-15(18(10-13)28-2)21-16-8-6-14(29-23(26)20-4-3-9-31-20)11-19(16)30-22(25)17(21)12-24/h3-11,21H,25H2,1-2H3
InChIKeyVIWJWMJIQZWUIM-UHFFFAOYSA-N
XLogP4.20
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19121931
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19128442
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19122397
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (CID 19122410) is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)c(OC)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The InChIKey is VIWJWMJIQZWUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-27-13-5-7-15(18(10-13)28-2)21-16-8-6-14(29-23(26)20-4-3-9-31-20)11-19(16)30-22(25)17(21)12-24/h3-11,21H,25H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 19122410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).