(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile

C22H16N2O4 — CID 162368720

IUPAC(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
SMILESCc1ccc(C(=O)[C@@H]2C(C#N)=C(N)O[C@@H]2c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16N2O4/c1-12-6-8-13(9-7-12)19(25)18-15(10-23)22(24)28-21(18)16-11-27-17-5-3-2-4-14(17)20(16)26/h2-9,11,18,21H,24H2,1H3/t18-,21+/m0/s1
InChIKeyLATMIVSEZSQUFM-GHTZIAJQSA-N
MW372.38 g/mol
LogP3.37
Rot. Bonds3

About (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile

(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile (PubChem CID 162368720) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
PubChem CID162368720
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
SMILESCc1ccc(C(=O)[C@@H]2C(C#N)=C(N)O[C@@H]2c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16N2O4/c1-12-6-8-13(9-7-12)19(25)18-15(10-23)22(24)28-21(18)16-11-27-17-5-3-2-4-14(17)20(16)26/h2-9,11,18,21H,24H2,1H3/t18-,21+/m0/s1
InChIKeyLATMIVSEZSQUFM-GHTZIAJQSA-N
XLogP3.37
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-5-amino-3-(4-bromobenzoyl)-2-(6-chloro-4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile
CID 162368733
6-amino-2-oxo-4-(4-oxochromen-3-yl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 139230254
4-methyl-N-(4-oxochromen-3-yl)benzamide
CID 155539705
(3S,4S)-3-(2-hydroxybenzoyl)-4-(6-methyl-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 71608632
N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
CID 11044133
3-O-[(2R)-butan-2-yl] 6-O-methyl (4R,6R,7R)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51670131
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084640
ethyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123543
4-(1-benzofuran-3-yl)-2-oxoimidazolidine-1-carbonitrile
CID 116980096
3-(4-tert-butylbenzoyl)chromen-4-one
CID 775972
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
3-[2-(4-bromophenyl)-3-fluoro-1H-inden-1-yl]chromen-4-one
CID 155934111

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
The IUPAC name of (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile (CID 162368720) is (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile.
What is the SMILES notation for (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
The canonical SMILES for (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile is Cc1ccc(C(=O)[C@@H]2C(C#N)=C(N)O[C@@H]2c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
The InChIKey is LATMIVSEZSQUFM-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-12-6-8-13(9-7-12)19(25)18-15(10-23)22(24)28-21(18)16-11-27-17-5-3-2-4-14(17)20(16)26/h2-9,11,18,21H,24H2,1H3/t18-,21+/m0/s1.
What are the key properties of (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile?
(2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-amino-3-(4-methylbenzoyl)-2-(4-oxochromen-3-yl)-2,3-dihydrofuran-4-carbonitrile is sourced from PubChem (CID 162368720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).