4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide

C16H20BrN3O2S — CID 78350755

IUPAC4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
SMILESCCCCNC(=O)CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S
InChIInChI=1S/C16H20BrN3O2S/c1-2-3-8-18-14(21)5-4-9-20-15(22)12-10-11(17)6-7-13(12)19-16(20)23/h6-7,10,12H,2-5,8-9H2,1H3,(H,18,21)
InChIKeyAEPFXZGFXXLOHD-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.72
Rot. Bonds7

About 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide

4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide (PubChem CID 78350755) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide.

Molecular Properties

Compound Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
PubChem CID78350755
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
SMILESCCCCNC(=O)CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S
InChIInChI=1S/C16H20BrN3O2S/c1-2-3-8-18-14(21)5-4-9-20-15(22)12-10-11(17)6-7-13(12)19-16(20)23/h6-7,10,12H,2-5,8-9H2,1H3,(H,18,21)
InChIKeyAEPFXZGFXXLOHD-UHFFFAOYSA-N
XLogP2.72
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.72
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
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 78340557
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylbutanamide
CID 78379150
4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
CID 78356574
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637
N-butyl-6-(2,4-dioxo-4aH-quinazolin-3-yl)hexanamide
CID 78341563
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
CID 75196755
4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
CID 78376279
N-butyl-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17035020
N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78327389
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide?
The IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide (CID 78350755) is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide.
What is the SMILES notation for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide?
The canonical SMILES for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide is CCCCNC(=O)CCCN1C(=O)C2C=C(Br)C=CC2=NC1=S.
What is the InChIKey of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide?
The InChIKey is AEPFXZGFXXLOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-2-3-8-18-14(21)5-4-9-20-15(22)12-10-11(17)6-7-13(12)19-16(20)23/h6-7,10,12H,2-5,8-9H2,1H3,(H,18,21).
What are the key properties of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide?
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide has a molecular weight of 398.33 g/mol, XLogP of 2.72, 7 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-butylbutanamide is sourced from PubChem (CID 78350755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).