6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C27H28BrN3O2S — CID 78356639

IUPAC6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C27H28BrN3O2S/c28-22-10-11-24-23(16-22)26(33)31(27(34)29-24)17-18-6-8-21(9-7-18)25(32)30-14-12-20(13-15-30)19-4-2-1-3-5-19/h1-9,12,22-24H,10-11,13-17H2,(H,29,34)
InChIKeyMFXMDNYNYLBSHT-UHFFFAOYSA-N
MW538.51 g/mol
LogP4.76
Rot. Bonds4

About 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78356639) has the molecular formula C27H28BrN3O2S and a molecular weight of 538.51 g/mol. Its IUPAC name is 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID78356639
Molecular FormulaC27H28BrN3O2S
Molecular Weight538.51 g/mol
Exact Mass537.11
IUPAC Name6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C27H28BrN3O2S/c28-22-10-11-24-23(16-22)26(33)31(27(34)29-24)17-18-6-8-21(9-7-18)25(32)30-14-12-20(13-15-30)19-4-2-1-3-5-19/h1-9,12,22-24H,10-11,13-17H2,(H,29,34)
InChIKeyMFXMDNYNYLBSHT-UHFFFAOYSA-N
XLogP4.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78356639) is 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C(c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is MFXMDNYNYLBSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2S/c28-22-10-11-24-23(16-22)26(33)31(27(34)29-24)17-18-6-8-21(9-7-18)25(32)30-14-12-20(13-15-30)19-4-2-1-3-5-19/h1-9,12,22-24H,10-11,13-17H2,(H,29,34).
What are the key properties of 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 538.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78356639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).