[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate

C26H18N2O6S — CID 5128513

IUPAC[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1
InChIInChI=1S/C26H18N2O6S/c1-2-31-19-12-14(9-10-18(19)33-25(29)20-8-5-11-35-20)21-16(13-27)24(28)34-23-15-6-3-4-7-17(15)32-26(30)22(21)23/h3-12,21H,2,28H2,1H3
InChIKeyJSMHPUXGKHOZIB-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.69
Rot. Bonds5

About [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate

[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 5128513) has the molecular formula C26H18N2O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate
PubChem CID5128513
Molecular FormulaC26H18N2O6S
Molecular Weight486.51 g/mol
Exact Mass486.09
IUPAC Name[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1
InChIInChI=1S/C26H18N2O6S/c1-2-31-19-12-14(9-10-18(19)33-25(29)20-8-5-11-35-20)21-16(13-27)24(28)34-23-15-6-3-4-7-17(15)32-26(30)22(21)23/h3-12,21H,2,28H2,1H3
InChIKeyJSMHPUXGKHOZIB-UHFFFAOYSA-N
XLogP4.69
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2009922
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
(4R)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40795980
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1391170
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-5-oxo-4-[4-(phenoxymethyl)phenyl]-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 23856591

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate (CID 5128513) is [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate?
The InChIKey is JSMHPUXGKHOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6S/c1-2-31-19-12-14(9-10-18(19)33-25(29)20-8-5-11-35-20)21-16(13-27)24(28)34-23-15-6-3-4-7-17(15)32-26(30)22(21)23/h3-12,21H,2,28H2,1H3.
What are the key properties of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate?
[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 486.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5128513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).