4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C25H15FN2O4S — CID 142491831

IUPAC4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(F)cc43)cc2)s1
InChIInChI=1S/C25H15FN2O4S/c1-12(29)19-8-9-20(33-19)13-2-4-14(5-3-13)21-17(11-27)24(28)32-23-16-10-15(26)6-7-18(16)31-25(30)22(21)23/h2-10,21H,28H2,1H3
InChIKeySSHJRZVEBCHBTP-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.08
Rot. Bonds3

About 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491831) has the molecular formula C25H15FN2O4S and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID142491831
Molecular FormulaC25H15FN2O4S
Molecular Weight458.47 g/mol
Exact Mass458.07
IUPAC Name4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(F)cc43)cc2)s1
InChIInChI=1S/C25H15FN2O4S/c1-12(29)19-8-9-20(33-19)13-2-4-14(5-3-13)21-17(11-27)24(28)32-23-16-10-15(26)6-7-18(16)31-25(30)22(21)23/h2-10,21H,28H2,1H3
InChIKeySSHJRZVEBCHBTP-UHFFFAOYSA-N
XLogP5.08
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl)phenyl thiophene-2-carboxylate
CID 4248572
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-Amino-4-[4-(4-fluorophenoxymethyl)-5-methylthiophen-2-YL]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3151526
ethyl 6-amino-5-cyano-4-{4-[(4-fluorophenoxy)methyl]-5-methyl(2-thienyl)}-2-me thyl-4H-pyran-3-carboxylate
CID 3151528
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-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
ethyl (4R)-6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-4H-pyran-3-carboxylate
CID 994604

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491831) is 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CC(=O)c1ccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccc(F)cc43)cc2)s1.
What is the InChIKey of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is SSHJRZVEBCHBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN2O4S/c1-12(29)19-8-9-20(33-19)13-2-4-14(5-3-13)21-17(11-27)24(28)32-23-16-10-15(26)6-7-18(16)31-25(30)22(21)23/h2-10,21H,28H2,1H3.
What are the key properties of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 458.47 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).