2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

C16H12BrN3O3S — CID 3391433

IUPAC2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESO=C(COc1ccccc1Br)Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H12BrN3O3S/c17-11-6-2-4-8-13(11)23-9-14(21)19-20-15(22)10-5-1-3-7-12(10)18-16(20)24/h1-8H,9H2,(H,18,24)(H,19,21)
InChIKeyXBORUMFNHFXSPD-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.97
Rot. Bonds4

About 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (PubChem CID 3391433) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
PubChem CID3391433
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESO=C(COc1ccccc1Br)Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H12BrN3O3S/c17-11-6-2-4-8-13(11)23-9-14(21)19-20-15(22)10-5-1-3-7-12(10)18-16(20)24/h1-8H,9H2,(H,18,24)(H,19,21)
InChIKeyXBORUMFNHFXSPD-UHFFFAOYSA-N
XLogP2.97
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4048190
2-(1-adamantyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4775451
4-ethoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3311158
3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 3461189
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
CID 2797243
2-(2-bromophenoxy)-N-methylacetamide
CID 8024487
3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide
CID 3461121
3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 804987
N-(2,6-dimethylphenyl)-N'-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)oxamide
CID 3665092
1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 17021541
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 19580792
2-[[2-(2-bromophenoxy)acetyl]amino]acetic acid
CID 19176585

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The IUPAC name of 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (CID 3391433) is 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.
What is the SMILES notation for 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The canonical SMILES for 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is O=C(COc1ccccc1Br)Nn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The InChIKey is XBORUMFNHFXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c17-11-6-2-4-8-13(11)23-9-14(21)19-20-15(22)10-5-1-3-7-12(10)18-16(20)24/h1-8H,9H2,(H,18,24)(H,19,21).
What are the key properties of 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide has a molecular weight of 406.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is sourced from PubChem (CID 3391433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).