2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C23H27N3O2S2 — CID 16562361

IUPAC2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCCC(C)n1c(SCC(=O)NCCSc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O2S2/c1-4-17(3)26-22(28)19-7-5-6-8-20(19)25-23(26)30-15-21(27)24-13-14-29-18-11-9-16(2)10-12-18/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyKLTALRIJSOLTQO-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.68
Rot. Bonds9

About 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 16562361) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID16562361
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC Name2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCCC(C)n1c(SCC(=O)NCCSc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O2S2/c1-4-17(3)26-22(28)19-7-5-6-8-20(19)25-23(26)30-15-21(27)24-13-14-29-18-11-9-16(2)10-12-18/h5-12,17H,4,13-15H2,1-3H3,(H,24,27)
InChIKeyKLTALRIJSOLTQO-UHFFFAOYSA-N
XLogP4.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8807558
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 4300691
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16542453
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741
N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2627146
methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 8807556
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8807588

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 16562361) is 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is CCC(C)n1c(SCC(=O)NCCSc2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is KLTALRIJSOLTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-4-17(3)26-22(28)19-7-5-6-8-20(19)25-23(26)30-15-21(27)24-13-14-29-18-11-9-16(2)10-12-18/h5-12,17H,4,13-15H2,1-3H3,(H,24,27).
What are the key properties of 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 441.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 16562361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).