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

C17H14Cl2N2O3 — CID 1119266

IUPAC(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1c(Cl)cc(Cl)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H14Cl2N2O3/c1-23-16-9(5-8(18)6-11(16)19)14-10(7-20)17(21)24-13-4-2-3-12(22)15(13)14/h5-6,14H,2-4,21H2,1H3/t14-/m0/s1
InChIKeyGYQGFYWVCGNFOK-AWEZNQCLSA-N
MW365.22 g/mol
LogP3.82
Rot. Bonds2

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

(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1119266) has the molecular formula C17H14Cl2N2O3 and a molecular weight of 365.22 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1119266
Molecular FormulaC17H14Cl2N2O3
Molecular Weight365.22 g/mol
Exact Mass364.04
IUPAC Name(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1c(Cl)cc(Cl)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C17H14Cl2N2O3/c1-23-16-9(5-8(18)6-11(16)19)14-10(7-20)17(21)24-13-4-2-3-12(22)15(13)14/h5-6,14H,2-4,21H2,1H3/t14-/m0/s1
InChIKeyGYQGFYWVCGNFOK-AWEZNQCLSA-N
XLogP3.82
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273807
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7287477
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 980603
(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1040246
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4217880
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1119266) is (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1c(Cl)cc(Cl)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is GYQGFYWVCGNFOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3/c1-23-16-9(5-8(18)6-11(16)19)14-10(7-20)17(21)24-13-4-2-3-12(22)15(13)14/h5-6,14H,2-4,21H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 365.22 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1119266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).