(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile

C24H18N4O4S — CID 10837576

IUPAC(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile
SMILESCc1ccc([S@](=O)C2=C(c3ccccn3)OC(N)=C(C#N)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H18N4O4S/c1-15-5-11-18(12-6-15)33(31)23-21(16-7-9-17(10-8-16)28(29)30)19(14-25)24(26)32-22(23)20-4-2-3-13-27-20/h2-13,21H,26H2,1H3/t21-,33+/m1/s1
InChIKeyFPGVQAYMNBCTMK-PPGPUPIYSA-N
MW458.50 g/mol
LogP4.28
Rot. Bonds5

About (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile

(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile (PubChem CID 10837576) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile
PubChem CID10837576
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile
SMILESCc1ccc([S@](=O)C2=C(c3ccccn3)OC(N)=C(C#N)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H18N4O4S/c1-15-5-11-18(12-6-15)33(31)23-21(16-7-9-17(10-8-16)28(29)30)19(14-25)24(26)32-22(23)20-4-2-3-13-27-20/h2-13,21H,26H2,1H3/t21-,33+/m1/s1
InChIKeyFPGVQAYMNBCTMK-PPGPUPIYSA-N
XLogP4.28
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(4-chlorophenyl)-5-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-4H-pyran-3-carbonitrile
CID 10599520
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
2-amino-5-methyl-4-(4-nitrophenyl)-4,6-dihydropyrano[3,2-c][1,5]benzodiazepine-3-carbonitrile
CID 14568126
(4S)-6-amino-4-(4-nitrophenyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 672885
2-amino-7-methoxy-4-(4-nitrophenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 22918684
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile (CID 10837576) is (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile is Cc1ccc([S@](=O)C2=C(c3ccccn3)OC(N)=C(C#N)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile?
The InChIKey is FPGVQAYMNBCTMK-PPGPUPIYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-15-5-11-18(12-6-15)33(31)23-21(16-7-9-17(10-8-16)28(29)30)19(14-25)24(26)32-22(23)20-4-2-3-13-27-20/h2-13,21H,26H2,1H3/t21-,33+/m1/s1.
What are the key properties of (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile?
(4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile has a molecular weight of 458.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-[(S)-(4-methylphenyl)sulfinyl]-4-(4-nitrophenyl)-6-pyridin-2-yl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 10837576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).