(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H17BrN2O3 — CID 126154872

IUPAC(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H17BrN2O3/c1-2-23-14-7-6-10(19)8-11(14)16-12(9-20)18(21)24-15-5-3-4-13(22)17(15)16/h6-8,16H,2-5,21H2,1H3/t16-/m0/s1
InChIKeyZNFZEQSGQRGKFH-INIZCTEOSA-N
MW389.25 g/mol
LogP3.66
Rot. Bonds3

About (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126154872) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID126154872
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H17BrN2O3/c1-2-23-14-7-6-10(19)8-11(14)16-12(9-20)18(21)24-15-5-3-4-13(22)17(15)16/h6-8,16H,2-5,21H2,1H3/t16-/m0/s1
InChIKeyZNFZEQSGQRGKFH-INIZCTEOSA-N
XLogP3.66
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4217880
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273733
(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139001
(4R)-2-amino-4-(2-chloro-6-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1130181

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126154872) is (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is ZNFZEQSGQRGKFH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-2-23-14-7-6-10(19)8-11(14)16-12(9-20)18(21)24-15-5-3-4-13(22)17(15)16/h6-8,16H,2-5,21H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 389.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126154872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).