N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine

C20H17N3S — CID 2574158

IUPACN-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine
SMILESCc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C20H17N3S/c1-14-8-10-15(11-9-14)13-21-19-16-5-2-3-6-17(16)22-20(23-19)18-7-4-12-24-18/h2-12H,13H2,1H3,(H,21,22,23)
InChIKeyOKHSOCMXXJFCNQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.28
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine

N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine (PubChem CID 2574158) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine
PubChem CID2574158
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC NameN-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine
SMILESCc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C20H17N3S/c1-14-8-10-15(11-9-14)13-21-19-16-5-2-3-6-17(16)22-20(23-19)18-7-4-12-24-18/h2-12H,13H2,1H3,(H,21,22,23)
InChIKeyOKHSOCMXXJFCNQ-UHFFFAOYSA-N
XLogP5.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine (CID 2574158) is N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine is Cc1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine?
The InChIKey is OKHSOCMXXJFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c1-14-8-10-15(11-9-14)13-21-19-16-5-2-3-6-17(16)22-20(23-19)18-7-4-12-24-18/h2-12H,13H2,1H3,(H,21,22,23).
What are the key properties of N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine?
N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine has a molecular weight of 331.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-thiophen-2-ylquinazolin-4-amine is sourced from PubChem (CID 2574158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).