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

C19H10Cl2N2O3 — CID 1039920

IUPAC(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H10Cl2N2O3/c20-9-5-6-10(13(21)7-9)15-12(8-22)18(23)26-17-11-3-1-2-4-14(11)25-19(24)16(15)17/h1-7,15H,23H2/t15-/m0/s1
InChIKeySOQSCSUCGCDSLS-HNNXBMFYSA-N
MW385.21 g/mol
LogP4.32
Rot. Bonds1

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

(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 1039920) has the molecular formula C19H10Cl2N2O3 and a molecular weight of 385.21 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID1039920
Molecular FormulaC19H10Cl2N2O3
Molecular Weight385.21 g/mol
Exact Mass384.01
IUPAC Name(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H10Cl2N2O3/c20-9-5-6-10(13(21)7-9)15-12(8-22)18(23)26-17-11-3-1-2-4-14(11)25-19(24)16(15)17/h1-7,15H,23H2/t15-/m0/s1
InChIKeySOQSCSUCGCDSLS-HNNXBMFYSA-N
XLogP4.32
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3118451
2-amino-4-(2,3-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3814793
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4R)-2-amino-4-[2-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1002331
(4S)-2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 699303
2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71482431
(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40543859
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
2-amino-4-(1-methylindol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 139228785
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 1039920) is (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is SOQSCSUCGCDSLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H10Cl2N2O3/c20-9-5-6-10(13(21)7-9)15-12(8-22)18(23)26-17-11-3-1-2-4-14(11)25-19(24)16(15)17/h1-7,15H,23H2/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 385.21 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 1039920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).