3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline

C37H30BrN3S — CID 145334101

IUPAC3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline
SMILESCc1ccccc1-c1cc(-c2ccc3sc(N)c(Br)c3c2)ccc1C.Cc1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C22H18BrNS.C15H12N2/c1-13-5-3-4-6-17(13)18-11-15(8-7-14(18)2)16-9-10-20-19(12-16)21(23)22(24)25-20;1-11-16-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12/h3-12H,24H2,1-2H3;2-10H,1H3
InChIKeyUXPVYOGNFHJPEN-UHFFFAOYSA-N
MW628.64 g/mol
LogP10.80
Rot. Bonds3

About 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline

3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline (PubChem CID 145334101) has the molecular formula C37H30BrN3S and a molecular weight of 628.64 g/mol. Its IUPAC name is 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline.

Molecular Properties

Compound Name3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline
PubChem CID145334101
Molecular FormulaC37H30BrN3S
Molecular Weight628.64 g/mol
Exact Mass627.13
IUPAC Name3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline
SMILESCc1ccccc1-c1cc(-c2ccc3sc(N)c(Br)c3c2)ccc1C.Cc1nc(-c2ccccc2)c2ccccc2n1
InChIInChI=1S/C22H18BrNS.C15H12N2/c1-13-5-3-4-6-17(13)18-11-15(8-7-14(18)2)16-9-10-20-19(12-16)21(23)22(24)25-20;1-11-16-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12/h3-12H,24H2,1-2H3;2-10H,1H3
InChIKeyUXPVYOGNFHJPEN-UHFFFAOYSA-N
XLogP10.80
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2-methylphenyl)quinazoline
CID 149330583
2-methyl-4-phenyl-6-(4-phenylphenyl)quinazoline
CID 161216404
2-methyl-4-phenyl-7-(3-phenylphenyl)quinazoline
CID 159677952
2-[3-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]triphenylene
CID 144803354
2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
CID 155328667
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
6-bromo-2-methyl-4-phenylquinazoline
CID 4713931
2-(5-bromo-2-methylphenyl)-1-methyl-4-(2-phenylphenyl)benzene
CID 154595887
2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
CID 144803406
6-methyl-3-[4-methyl-3-(2-methylphenyl)phenyl]phenanthridine;toluene
CID 145078943
2-(4-naphtho[2,1-b][1]benzothiol-2-ylnaphthalen-1-yl)-4-phenylquinazoline
CID 155474193
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline?
The IUPAC name of 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline (CID 145334101) is 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline.
What is the SMILES notation for 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline?
The canonical SMILES for 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline is Cc1ccccc1-c1cc(-c2ccc3sc(N)c(Br)c3c2)ccc1C.Cc1nc(-c2ccccc2)c2ccccc2n1.
What is the InChIKey of 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline?
The InChIKey is UXPVYOGNFHJPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNS.C15H12N2/c1-13-5-3-4-6-17(13)18-11-15(8-7-14(18)2)16-9-10-20-19(12-16)21(23)22(24)25-20;1-11-16-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12/h3-12H,24H2,1-2H3;2-10H,1H3.
What are the key properties of 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline?
3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline has a molecular weight of 628.64 g/mol, XLogP of 10.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-methyl-3-(2-methylphenyl)phenyl]-1-benzothiophen-2-amine;2-methyl-4-phenylquinazoline is sourced from PubChem (CID 145334101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).