(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile

C16H11BrN2O3 — CID 1261450

IUPAC(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESCc1cc(=O)c2c(o1)OC(N)=C(C#N)[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O3/c1-8-6-12(20)14-13(9-2-4-10(17)5-3-9)11(7-18)15(19)22-16(14)21-8/h2-6,13H,19H2,1H3/t13-/m0/s1
InChIKeyLGKXNJAWUBNXRJ-ZDUSSCGKSA-N
MW359.18 g/mol
LogP2.93
Rot. Bonds1

About (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile

(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile (PubChem CID 1261450) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
PubChem CID1261450
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
SMILESCc1cc(=O)c2c(o1)OC(N)=C(C#N)[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O3/c1-8-6-12(20)14-13(9-2-4-10(17)5-3-9)11(7-18)15(19)22-16(14)21-8/h2-6,13H,19H2,1H3/t13-/m0/s1
InChIKeyLGKXNJAWUBNXRJ-ZDUSSCGKSA-N
XLogP2.93
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261448
2-amino-4-(2,6-diethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 3953006
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 722166
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
2-amino-4-(4-methoxy-2-propoxyphenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 4301886
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595442
N-[4-[(4R)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl]acetamide
CID 786221
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4895031
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile (CID 1261450) is (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile is Cc1cc(=O)c2c(o1)OC(N)=C(C#N)[C@@H]2c1ccc(Br)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
The InChIKey is LGKXNJAWUBNXRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-8-6-12(20)14-13(9-2-4-10(17)5-3-9)11(7-18)15(19)22-16(14)21-8/h2-6,13H,19H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile?
(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile has a molecular weight of 359.18 g/mol, XLogP of 2.93, 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-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 1261450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).