(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile

C17H9Cl2N3OS — CID 1036478

IUPAC(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(c2cccs2)=C(C#N)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl2N3OS/c18-12-4-3-9(6-13(12)19)15-10(7-20)16(14-2-1-5-24-14)23-17(22)11(15)8-21/h1-6,15H,22H2/t15-/m1/s1
InChIKeyCBIVQVRTYQFXCF-OAHLLOKOSA-N
MW374.25 g/mol
LogP4.80
Rot. Bonds2

About (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile

(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile (PubChem CID 1036478) has the molecular formula C17H9Cl2N3OS and a molecular weight of 374.25 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
PubChem CID1036478
Molecular FormulaC17H9Cl2N3OS
Molecular Weight374.25 g/mol
Exact Mass372.98
IUPAC Name(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(c2cccs2)=C(C#N)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl2N3OS/c18-12-4-3-9(6-13(12)19)15-10(7-20)16(14-2-1-5-24-14)23-17(22)11(15)8-21/h1-6,15H,22H2/t15-/m1/s1
InChIKeyCBIVQVRTYQFXCF-OAHLLOKOSA-N
XLogP4.80
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_C(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile (CID 1036478) is (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile is N#CC1=C(N)OC(c2cccs2)=C(C#N)[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile?
The InChIKey is CBIVQVRTYQFXCF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H9Cl2N3OS/c18-12-4-3-9(6-13(12)19)15-10(7-20)16(14-2-1-5-24-14)23-17(22)11(15)8-21/h1-6,15H,22H2/t15-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile?
(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile has a molecular weight of 374.25 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 1036478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).