(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H13Cl3N2O3 — CID 25273807

IUPAC(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl3N2O3/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(27-16)17-10(8-24)20(25)28-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2/t17-/m1/s1
InChIKeyPAJNTPJDYOIFEI-QGZVFWFLSA-N
MW435.69 g/mol
LogP5.72
Rot. Bonds2

About (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 25273807) has the molecular formula C20H13Cl3N2O3 and a molecular weight of 435.69 g/mol. Its IUPAC name is (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID25273807
Molecular FormulaC20H13Cl3N2O3
Molecular Weight435.69 g/mol
Exact Mass434.00
IUPAC Name(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1
InChIInChI=1S/C20H13Cl3N2O3/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(27-16)17-10(8-24)20(25)28-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2/t17-/m1/s1
InChIKeyPAJNTPJDYOIFEI-QGZVFWFLSA-N
XLogP5.72
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 980603
2-amino-5-oxo-4-[5-(2,4,6-tribromophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42649122
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1119266
2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3137546
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4S)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641033
(4R)-2-amino-4-(4-chloro-1-methylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124641032
(4R)-2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1096190
2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3158947
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 25273807) is (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1.
What is the InChIKey of (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is PAJNTPJDYOIFEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13Cl3N2O3/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(27-16)17-10(8-24)20(25)28-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2/t17-/m1/s1.
What are the key properties of (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 435.69 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)furan-2-yl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 25273807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).