N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C22H24BrN3O2S — CID 3494579

IUPACN-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCCCCCn1c(SCC(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H24BrN3O2S/c1-2-3-4-7-13-26-21(28)18-11-5-6-12-19(18)25-22(26)29-15-20(27)24-17-10-8-9-16(23)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,24,27)
InChIKeyHTLNFSDDDCKTMG-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.47
Rot. Bonds9

About N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 3494579) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID3494579
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC NameN-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCCCCCCn1c(SCC(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O
InChIInChI=1S/C22H24BrN3O2S/c1-2-3-4-7-13-26-21(28)18-11-5-6-12-19(18)25-22(26)29-15-20(27)24-17-10-8-9-16(23)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,24,27)
InChIKeyHTLNFSDDDCKTMG-UHFFFAOYSA-N
XLogP5.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
dimethyl-[3-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]azanium
CID 7582822
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2090564
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
N-(3-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3745372
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
N-(3-acetylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510533

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 3494579) is N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CCCCCCn1c(SCC(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O.
What is the InChIKey of N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is HTLNFSDDDCKTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-2-3-4-7-13-26-21(28)18-11-5-6-12-19(18)25-22(26)29-15-20(27)24-17-10-8-9-16(23)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,24,27).
What are the key properties of N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 474.42 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3494579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).