4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile

C14H8ClN5S — CID 139232555

IUPAC4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1cc2c(N)n(-c3ccccc3)c(=S)nc2nc1Cl
InChIInChI=1S/C14H8ClN5S/c15-11-8(7-16)6-10-12(17)20(9-4-2-1-3-5-9)14(21)19-13(10)18-11/h1-6H,17H2
InChIKeyYEKZKFNDDYFSSP-UHFFFAOYSA-N
MW313.77 g/mol
LogP3.26
Rot. Bonds1

About 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile

4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 139232555) has the molecular formula C14H8ClN5S and a molecular weight of 313.77 g/mol. Its IUPAC name is 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID139232555
Molecular FormulaC14H8ClN5S
Molecular Weight313.77 g/mol
Exact Mass313.02
IUPAC Name4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#Cc1cc2c(N)n(-c3ccccc3)c(=S)nc2nc1Cl
InChIInChI=1S/C14H8ClN5S/c15-11-8(7-16)6-10-12(17)20(9-4-2-1-3-5-9)14(21)19-13(10)18-11/h1-6H,17H2
InChIKeyYEKZKFNDDYFSSP-UHFFFAOYSA-N
XLogP3.26
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile (CID 139232555) is 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile is N#Cc1cc2c(N)n(-c3ccccc3)c(=S)nc2nc1Cl.
What is the InChIKey of 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is YEKZKFNDDYFSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5S/c15-11-8(7-16)6-10-12(17)20(9-4-2-1-3-5-9)14(21)19-13(10)18-11/h1-6H,17H2.
What are the key properties of 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile?
4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 313.77 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 139232555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).