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

C20H14Cl2N2O3 — CID 980603

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

(4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 980603) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 980603
• Molecular Formula: C20H14Cl2N2O3
• Molecular Weight: 401.25 g/mol
• Exact Mass: 400.04
• IUPAC Name: (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C20H14Cl2N2O3/c21-10-4-5-11(13(22)8-10)15-6-7-17(26-15)18-12(9-23)20(24)27-16-3-1-2-14(25)19(16)18/h4-8,18H,1-3,24H2/t18-/m1/s1
• InChIKey: UQDVXOAVKIPHBK-GOSISDBHSA-N
• XLogP: 5.07
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.25
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 980603) is (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is UQDVXOAVKIPHBK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-10-4-5-11(13(22)8-10)15-6-7-17(26-15)18-12(9-23)20(24)27-16-3-1-2-14(25)19(16)18/h4-8,18H,1-3,24H2/t18-/m1/s1.

What are the key properties of (4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

(4S)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 401.25 g/mol, XLogP of 5.07, 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-[5-(2,4-dichlorophenyl)furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 980603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).