N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine

C27H21N3S — CID 162674964

IUPACN-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine
SMILESCc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1
InChIInChI=1S/C27H21N3S/c1-19-9-13-22(14-10-19)28-27-23-15-12-21(25-8-5-17-31-25)18-24(23)29-26(30-27)16-11-20-6-3-2-4-7-20/h2-18H,1H3,(H,28,29,30)/b16-11+
InChIKeyDZWRLBNTLUTMTM-LFIBNONCSA-N
MW419.55 g/mol
LogP7.58
Rot. Bonds5

About N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine

N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine (PubChem CID 162674964) has the molecular formula C27H21N3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine
PubChem CID162674964
Molecular FormulaC27H21N3S
Molecular Weight419.55 g/mol
Exact Mass419.15
IUPAC NameN-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine
SMILESCc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1
InChIInChI=1S/C27H21N3S/c1-19-9-13-22(14-10-19)28-27-23-15-12-21(25-8-5-17-31-25)18-24(23)29-26(30-27)16-11-20-6-3-2-4-7-20/h2-18H,1H3,(H,28,29,30)/b16-11+
InChIKeyDZWRLBNTLUTMTM-LFIBNONCSA-N
XLogP7.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
The IUPAC name of N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine (CID 162674964) is N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
The canonical SMILES for N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine is Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
The InChIKey is DZWRLBNTLUTMTM-LFIBNONCSA-N. The full InChI is InChI=1S/C27H21N3S/c1-19-9-13-22(14-10-19)28-27-23-15-12-21(25-8-5-17-31-25)18-24(23)29-26(30-27)16-11-20-6-3-2-4-7-20/h2-18H,1H3,(H,28,29,30)/b16-11+.
What are the key properties of N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine has a molecular weight of 419.55 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine is sourced from PubChem (CID 162674964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).