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

C19H17BrClN3O2S — CID 78316915

IUPAC4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
SMILESO=C(CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCc1cccc(Cl)c1
InChIInChI=1S/C19H17BrClN3O2S/c20-13-6-7-16-15(10-13)18(26)24(19(27)23-16)8-2-5-17(25)22-11-12-3-1-4-14(21)9-12/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,25)
InChIKeyHSJMBELYZZPHPZ-UHFFFAOYSA-N
MW466.79 g/mol
LogP3.77
Rot. Bonds6

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

4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide (PubChem CID 78316915) has the molecular formula C19H17BrClN3O2S and a molecular weight of 466.79 g/mol. Its IUPAC name is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
PubChem CID78316915
Molecular FormulaC19H17BrClN3O2S
Molecular Weight466.79 g/mol
Exact Mass464.99
IUPAC Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide
SMILESO=C(CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCc1cccc(Cl)c1
InChIInChI=1S/C19H17BrClN3O2S/c20-13-6-7-16-15(10-13)18(26)24(19(27)23-16)8-2-5-17(25)22-11-12-3-1-4-14(21)9-12/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,25)
InChIKeyHSJMBELYZZPHPZ-UHFFFAOYSA-N
XLogP3.77
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.79
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
CID 78376572
N-[(3-chlorophenyl)methyl]-6-(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78342113
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylbutanamide
CID 78379150
N-[(3-chlorophenyl)methyl]-4-[(6-morpholin-4-yl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzamide
CID 78342119
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
5-(carbamoylamino)-N-[(3-chlorophenyl)methyl]pentanamide
CID 9209918
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
CID 75196755
N-[2-(3-chlorophenyl)ethyl]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18162365

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide?
The IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide (CID 78316915) is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide?
The canonical SMILES for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide is O=C(CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S)NCc1cccc(Cl)c1.
What is the InChIKey of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide?
The InChIKey is HSJMBELYZZPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O2S/c20-13-6-7-16-15(10-13)18(26)24(19(27)23-16)8-2-5-17(25)22-11-12-3-1-4-14(21)9-12/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,25).
What are the key properties of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide?
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide has a molecular weight of 466.79 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(3-chlorophenyl)methyl]butanamide is sourced from PubChem (CID 78316915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).