6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide

C21H21BrClN3O2S — CID 78376572

IUPAC6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
SMILESO=C(CCCCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H21BrClN3O2S/c22-15-7-10-18-17(12-15)20(28)26(21(29)25-18)11-3-1-2-4-19(27)24-13-14-5-8-16(23)9-6-14/h5-10,12,17H,1-4,11,13H2,(H,24,27)
InChIKeyCNWNHPURTXGCGE-UHFFFAOYSA-N
MW494.84 g/mol
LogP4.55
Rot. Bonds8

About 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide (PubChem CID 78376572) has the molecular formula C21H21BrClN3O2S and a molecular weight of 494.84 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
PubChem CID78376572
Molecular FormulaC21H21BrClN3O2S
Molecular Weight494.84 g/mol
Exact Mass493.02
IUPAC Name6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
SMILESO=C(CCCCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H21BrClN3O2S/c22-15-7-10-18-17(12-15)20(28)26(21(29)25-18)11-3-1-2-4-19(27)24-13-14-5-8-16(23)9-6-14/h5-10,12,17H,1-4,11,13H2,(H,24,27)
InChIKeyCNWNHPURTXGCGE-UHFFFAOYSA-N
XLogP4.55
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
CID 78316915
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
CID 78350755
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 78340557
N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78342113
4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
CID 78376279
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylbutanamide
CID 78379150
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770
3-[2-(4-chlorophenyl)ethyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341963
N-[(4-chlorophenyl)methyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98367263
methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78341846

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide?
The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide (CID 78376572) is 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide.
What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide?
The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide is O=C(CCCCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide?
The InChIKey is CNWNHPURTXGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2S/c22-15-7-10-18-17(12-15)20(28)26(21(29)25-18)11-3-1-2-4-19(27)24-13-14-5-8-16(23)9-6-14/h5-10,12,17H,1-4,11,13H2,(H,24,27).
What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide?
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide has a molecular weight of 494.84 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide is sourced from PubChem (CID 78376572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).