(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C23H13N3O6 — CID 1286423

IUPAC(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C23H13N3O6/c24-11-15-19(18-10-9-16(30-18)12-5-7-13(8-6-12)26(28)29)20-21(32-22(15)25)14-3-1-2-4-17(14)31-23(20)27/h1-10,19H,25H2/t19-/m1/s1
InChIKeyZWPBQOIMHMGXCP-LJQANCHMSA-N
MW427.37 g/mol
LogP4.18
Rot. Bonds3

About (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 1286423) has the molecular formula C23H13N3O6 and a molecular weight of 427.37 g/mol. Its IUPAC name is (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID1286423
Molecular FormulaC23H13N3O6
Molecular Weight427.37 g/mol
Exact Mass427.08
IUPAC Name(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C23H13N3O6/c24-11-15-19(18-10-9-16(30-18)12-5-7-13(8-6-12)26(28)29)20-21(32-22(15)25)14-3-1-2-4-17(14)31-23(20)27/h1-10,19H,25H2/t19-/m1/s1
InChIKeyZWPBQOIMHMGXCP-LJQANCHMSA-N
XLogP4.18
TPSA145.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 699303
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
3-acetyl-2-amino-4-(4-nitrophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 101372648
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-4-(1-methylindol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 139228785

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 1286423) is (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is ZWPBQOIMHMGXCP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H13N3O6/c24-11-15-19(18-10-9-16(30-18)12-5-7-13(8-6-12)26(28)29)20-21(32-22(15)25)14-3-1-2-4-17(14)31-23(20)27/h1-10,19H,25H2/t19-/m1/s1.
What are the key properties of (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 427.37 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[5-(4-nitrophenyl)furan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 1286423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).