N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

C19H14N4O2S — CID 118712223

IUPACN-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(-c2csc3ncnc(NCc4ccccc4)c23)cc1
InChIInChI=1S/C19H14N4O2S/c24-23(25)15-8-6-14(7-9-15)16-11-26-19-17(16)18(21-12-22-19)20-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,20,21,22)
InChIKeyVRVZBMRHTVBMED-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.88
Rot. Bonds5

About N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 118712223) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID118712223
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC NameN-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(-c2csc3ncnc(NCc4ccccc4)c23)cc1
InChIInChI=1S/C19H14N4O2S/c24-23(25)15-8-6-14(7-9-15)16-11-26-19-17(16)18(21-12-22-19)20-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,20,21,22)
InChIKeyVRVZBMRHTVBMED-UHFFFAOYSA-N
XLogP4.88
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.88
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 N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 118712223) is N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1ccc(-c2csc3ncnc(NCc4ccccc4)c23)cc1.
What is the InChIKey of N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VRVZBMRHTVBMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c24-23(25)15-8-6-14(7-9-15)16-11-26-19-17(16)18(21-12-22-19)20-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,20,21,22).
What are the key properties of N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 362.41 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118712223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).