6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one

C26H29BrN4O2S — CID 4650269

IUPAC6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C26H29BrN4O2S/c27-20-10-11-23-22(16-20)25(33)31(26(34)28-23)17-18-6-8-19(9-7-18)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h6-11,16,21H,1-5,12-15,17H2,(H,28,34)
InChIKeyKULUJIKJDQNVTK-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.96
Rot. Bonds4

About 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4650269) has the molecular formula C26H29BrN4O2S and a molecular weight of 541.52 g/mol. Its IUPAC name is 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4650269
Molecular FormulaC26H29BrN4O2S
Molecular Weight541.52 g/mol
Exact Mass540.12
IUPAC Name6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C26H29BrN4O2S/c27-20-10-11-23-22(16-20)25(33)31(26(34)28-23)17-18-6-8-19(9-7-18)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h6-11,16,21H,1-5,12-15,17H2,(H,28,34)
InChIKeyKULUJIKJDQNVTK-UHFFFAOYSA-N
XLogP4.96
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4650269) is 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KULUJIKJDQNVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O2S/c27-20-10-11-23-22(16-20)25(33)31(26(34)28-23)17-18-6-8-19(9-7-18)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h6-11,16,21H,1-5,12-15,17H2,(H,28,34).
What are the key properties of 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 541.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(4-cyclohexylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4650269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).