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

C22H16N2O4S — CID 19121054

IUPAC[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)cc1
InChIInChI=1S/C22H16N2O4S/c1-26-14-6-4-13(5-7-14)20-16-9-8-15(27-22(25)19-3-2-10-29-19)11-18(16)28-21(24)17(20)12-23/h2-11,20H,24H2,1H3
InChIKeyBEBLPAQOCDIQBM-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.19
Rot. Bonds4

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

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (PubChem CID 19121054) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
PubChem CID19121054
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)cc1
InChIInChI=1S/C22H16N2O4S/c1-26-14-6-4-13(5-7-14)20-16-9-8-15(27-22(25)19-3-2-10-29-19)11-18(16)28-21(24)17(20)12-23/h2-11,20H,24H2,1H3
InChIKeyBEBLPAQOCDIQBM-UHFFFAOYSA-N
XLogP4.19
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.19
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-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-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122170
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate (CID 19121054) is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
The InChIKey is BEBLPAQOCDIQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-26-14-6-4-13(5-7-14)20-16-9-8-15(27-22(25)19-3-2-10-29-19)11-18(16)28-21(24)17(20)12-23/h2-11,20H,24H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate?
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 4.19, 4 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-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 19121054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).