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

C24H14N2O5S — CID 4248572

IUPAC[2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1OC(=O)c1cccs1
InChIInChI=1S/C24H14N2O5S/c25-12-15-19(13-6-1-3-8-16(13)29-23(27)18-10-5-11-32-18)20-21(31-22(15)26)14-7-2-4-9-17(14)30-24(20)28/h1-11,19H,26H2
InChIKeyWSLYVHRADOAJCQ-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.29
Rot. Bonds3

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

[2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate (PubChem CID 4248572) has the molecular formula C24H14N2O5S and a molecular weight of 442.45 g/mol. Its IUPAC name is [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate
PubChem CID4248572
Molecular FormulaC24H14N2O5S
Molecular Weight442.45 g/mol
Exact Mass442.06
IUPAC Name[2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1OC(=O)c1cccs1
InChIInChI=1S/C24H14N2O5S/c25-12-15-19(13-6-1-3-8-16(13)29-23(27)18-10-5-11-32-18)20-21(31-22(15)26)14-7-2-4-9-17(14)30-24(20)28/h1-11,19H,26H2
InChIKeyWSLYVHRADOAJCQ-UHFFFAOYSA-N
XLogP4.29
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-oxo-4-(2-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815058
4-(2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl thiophene-2-carboxylate
CID 5128513
2-amino-4-(1-benzothiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 164622215
2-(2-amino-3-cyano-4H-[1]benzothieno[3,2-b]pyran-4-yl)phenyl 4-fluorobenzoate
CID 5135978
2-amino-5-oxo-4-(3-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3659870
4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491831
4-[4-(5-Acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 146595160
4-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl 2-thiophenecarboxylate
CID 574260
2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2838991
n-Pentylphenyl cyano-thiolbenzoate
CID 129696178
[2-[(4S)-2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl]phenyl] 4-fluorobenzoate
CID 1391019
[2-[(4R)-2-amino-3-cyano-4H-[1]benzothiolo[3,2-b]pyran-4-yl]phenyl] 4-fluorobenzoate
CID 1391020

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate (CID 4248572) is [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1OC(=O)c1cccs1.
What is the InChIKey of [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is WSLYVHRADOAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O5S/c25-12-15-19(13-6-1-3-8-16(13)29-23(27)18-10-5-11-32-18)20-21(31-22(15)26)14-7-2-4-9-17(14)30-24(20)28/h1-11,19H,26H2.
What are the key properties of [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate?
[2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4248572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).