N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine

C27H19F2N3S — CID 162654493

IUPACN-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine
SMILESFc1ccc(CNc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1F
InChIInChI=1S/C27H19F2N3S/c28-22-12-8-19(15-23(22)29)17-30-27-21-11-10-20(25-7-4-14-33-25)16-24(21)31-26(32-27)13-9-18-5-2-1-3-6-18/h1-16H,17H2,(H,30,31,32)/b13-9+
InChIKeyNYRKGXAEURPTHL-UKTHLTGXSA-N
MW455.53 g/mol
LogP7.42
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine

N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine (PubChem CID 162654493) has the molecular formula C27H19F2N3S and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine
PubChem CID162654493
Molecular FormulaC27H19F2N3S
Molecular Weight455.53 g/mol
Exact Mass455.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine
SMILESFc1ccc(CNc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1F
InChIInChI=1S/C27H19F2N3S/c28-22-12-8-19(15-23(22)29)17-30-27-21-11-10-20(25-7-4-14-33-25)16-24(21)31-26(32-27)13-9-18-5-2-1-3-6-18/h1-16H,17H2,(H,30,31,32)/b13-9+
InChIKeyNYRKGXAEURPTHL-UKTHLTGXSA-N
XLogP7.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine (CID 162654493) is N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine is Fc1ccc(CNc2nc(/C=C/c3ccccc3)nc3cc(-c4cccs4)ccc23)cc1F.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
The InChIKey is NYRKGXAEURPTHL-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H19F2N3S/c28-22-12-8-19(15-23(22)29)17-30-27-21-11-10-20(25-7-4-14-33-25)16-24(21)31-26(32-27)13-9-18-5-2-1-3-6-18/h1-16H,17H2,(H,30,31,32)/b13-9+.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine?
N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine has a molecular weight of 455.53 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[(E)-2-phenylethenyl]-7-thiophen-2-ylquinazolin-4-amine is sourced from PubChem (CID 162654493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).