6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C27H26BrN3O3S — CID 91068860

About 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 91068860) has the molecular formula C27H26BrN3O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 91068860
• Molecular Formula: C27H26BrN3O3S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CS(O)(O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Br)cc2)C3)cc1
• InChI: InChI=1S/C27H26BrN3O3S/c1-35(32,33)34-15-14-18-6-12-22(13-7-18)30-27-29-17-20-16-25(19-8-10-21(28)11-9-19)23-4-2-3-5-24(23)26(20)31-27/h2-13,17,25,32-33H,14-16H2,1H3,(H,29,30,31)
• InChIKey: PWHFTXGDNFHEAR-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 87.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 91068860) is 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CS(O)(O)OCCc1ccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccc(Br)cc2)C3)cc1.

What is the InChIKey of 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is PWHFTXGDNFHEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3S/c1-35(32,33)34-15-14-18-6-12-22(13-7-18)30-27-29-17-20-16-25(19-8-10-21(28)11-9-19)23-4-2-3-5-24(23)26(20)31-27/h2-13,17,25,32-33H,14-16H2,1H3,(H,29,30,31).

What are the key properties of 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 552.49 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-N-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]oxyethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91068860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).