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

C20H14N2O4 — CID 689723

IUPAC(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c1
InChIInChI=1S/C20H14N2O4/c1-24-12-6-4-5-11(9-12)16-14(10-21)19(22)26-18-13-7-2-3-8-15(13)25-20(23)17(16)18/h2-9,16H,22H2,1H3/t16-/m0/s1
InChIKeyLDSUAIRLGVEHFA-INIZCTEOSA-N
MW346.34 g/mol
LogP3.02
Rot. Bonds2

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

(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 689723) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID689723
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c1
InChIInChI=1S/C20H14N2O4/c1-24-12-6-4-5-11(9-12)16-14(10-21)19(22)26-18-13-7-2-3-8-15(13)25-20(23)17(16)18/h2-9,16H,22H2,1H3/t16-/m0/s1
InChIKeyLDSUAIRLGVEHFA-INIZCTEOSA-N
XLogP3.02
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491894
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1204077
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 722148
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595442

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 689723) is (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c1.
What is the InChIKey of (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is LDSUAIRLGVEHFA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-24-12-6-4-5-11(9-12)16-14(10-21)19(22)26-18-13-7-2-3-8-15(13)25-20(23)17(16)18/h2-9,16H,22H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 346.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 689723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).