2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile

C20H11ClN4O2S — CID 13085756

IUPAC2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cc3cc([N+](=O)[O-])ccc3s2)cc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C20H11ClN4O2S/c21-13-3-1-11(2-4-13)17-9-15(16(10-22)20(23)24-17)19-8-12-7-14(25(26)27)5-6-18(12)28-19/h1-9H,(H2,23,24)
InChIKeyHKRREPJLFWCILE-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.65
Rot. Bonds3

About 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile

2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile (PubChem CID 13085756) has the molecular formula C20H11ClN4O2S and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile
PubChem CID13085756
Molecular FormulaC20H11ClN4O2S
Molecular Weight406.85 g/mol
Exact Mass406.03
IUPAC Name2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2cc3cc([N+](=O)[O-])ccc3s2)cc(-c2ccc(Cl)cc2)nc1N
InChIInChI=1S/C20H11ClN4O2S/c21-13-3-1-11(2-4-13)17-9-15(16(10-22)20(23)24-17)19-8-12-7-14(25(26)27)5-6-18(12)28-19/h1-9H,(H2,23,24)
InChIKeyHKRREPJLFWCILE-UHFFFAOYSA-N
XLogP5.65
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile (CID 13085756) is 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile is N#Cc1c(-c2cc3cc([N+](=O)[O-])ccc3s2)cc(-c2ccc(Cl)cc2)nc1N.
What is the InChIKey of 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile?
The InChIKey is HKRREPJLFWCILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN4O2S/c21-13-3-1-11(2-4-13)17-9-15(16(10-22)20(23)24-17)19-8-12-7-14(25(26)27)5-6-18(12)28-19/h1-9H,(H2,23,24).
What are the key properties of 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile?
2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile has a molecular weight of 406.85 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 13085756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).