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

C25H17FN2O3S — CID 146595160

IUPAC4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C3C(C#N)=C(N)OC4=C3COc3ccc(F)cc34)cc2)s1
InChIInChI=1S/C25H17FN2O3S/c1-13(29)21-8-9-22(32-21)14-2-4-15(5-3-14)23-18(11-27)25(28)31-24-17-10-16(26)6-7-20(17)30-12-19(23)24/h2-10,23H,12,28H2,1H3
InChIKeyLSXXNVLABBMJLR-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.37
Rot. Bonds3

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

4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 146595160) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
PubChem CID146595160
Molecular FormulaC25H17FN2O3S
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC Name4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C3C(C#N)=C(N)OC4=C3COc3ccc(F)cc34)cc2)s1
InChIInChI=1S/C25H17FN2O3S/c1-13(29)21-8-9-22(32-21)14-2-4-15(5-3-14)23-18(11-27)25(28)31-24-17-10-16(26)6-7-20(17)30-12-19(23)24/h2-10,23H,12,28H2,1H3
InChIKeyLSXXNVLABBMJLR-UHFFFAOYSA-N
XLogP5.37
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile (CID 146595160) is 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is CC(=O)c1ccc(-c2ccc(C3C(C#N)=C(N)OC4=C3COc3ccc(F)cc34)cc2)s1.
What is the InChIKey of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is LSXXNVLABBMJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c1-13(29)21-8-9-22(32-21)14-2-4-15(5-3-14)23-18(11-27)25(28)31-24-17-10-16(26)6-7-20(17)30-12-19(23)24/h2-10,23H,12,28H2,1H3.
What are the key properties of 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile?
4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-acetylthiophen-2-yl)phenyl]-2-amino-9-fluoro-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 146595160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).