2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one

C22H18N2O2S2 — CID 2456292

IUPAC2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C22H18N2O2S2/c25-19(20-13-7-14-27-20)12-6-15-28-22-23-18-11-5-4-10-17(18)21(26)24(22)16-8-2-1-3-9-16/h1-5,7-11,13-14H,6,12,15H2
InChIKeyDXDWXSUFQTXPKI-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.20
Rot. Bonds7

About 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one

2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one (PubChem CID 2456292) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one
PubChem CID2456292
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C22H18N2O2S2/c25-19(20-13-7-14-27-20)12-6-15-28-22-23-18-11-5-4-10-17(18)21(26)24(22)16-8-2-1-3-9-16/h1-5,7-11,13-14H,6,12,15H2
InChIKeyDXDWXSUFQTXPKI-UHFFFAOYSA-N
XLogP5.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7846546
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
3-butyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 7856825
7-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659644
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 39855329
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pyridin-3-ylpropanamide
CID 23973161
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one (CID 2456292) is 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one is O=C(CCCSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccs1.
What is the InChIKey of 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is DXDWXSUFQTXPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c25-19(20-13-7-14-27-20)12-6-15-28-22-23-18-11-5-4-10-17(18)21(26)24(22)16-8-2-1-3-9-16/h1-5,7-11,13-14H,6,12,15H2.
What are the key properties of 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one?
2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 406.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 2456292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).