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

C22H18N2O5 — CID 40543859

IUPAC(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1C
InChIInChI=1S/C22H18N2O5/c1-11-15(26-2)9-8-13(19(11)27-3)17-14(10-23)21(24)29-20-12-6-4-5-7-16(12)28-22(25)18(17)20/h4-9,17H,24H2,1-3H3/t17-/m0/s1
InChIKeySFSWVEHKXOYONP-KRWDZBQOSA-N
MW390.40 g/mol
LogP3.34
Rot. Bonds3

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

(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 40543859) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID40543859
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1C
InChIInChI=1S/C22H18N2O5/c1-11-15(26-2)9-8-13(19(11)27-3)17-14(10-23)21(24)29-20-12-6-4-5-7-16(12)28-22(25)18(17)20/h4-9,17H,24H2,1-3H3/t17-/m0/s1
InChIKeySFSWVEHKXOYONP-KRWDZBQOSA-N
XLogP3.34
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.34
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

(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
hexakis(2-amino-4-(5-bromo-2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile);ethanol
CID 154925589
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1391170
2-amino-4-(2,3-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3814793
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
4-amino-6-(2,3-dimethoxyphenyl)-8-oxo-3,9-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 139224540
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 40543859) is (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c(OC)c1C.
What is the InChIKey of (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is SFSWVEHKXOYONP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-11-15(26-2)9-8-13(19(11)27-3)17-14(10-23)21(24)29-20-12-6-4-5-7-16(12)28-22(25)18(17)20/h4-9,17H,24H2,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 390.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 40543859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).