N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide

C26H23N3O3S — CID 112780266

IUPACN-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-17(24(31)20-12-14-21(15-13-20)27-18(2)30)33-26-28-23-11-7-6-10-22(23)25(32)29(26)16-19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3,(H,27,30)
InChIKeyQRRLJMBSPZURCB-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.77
Rot. Bonds7

About N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide

N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide (PubChem CID 112780266) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
PubChem CID112780266
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-17(24(31)20-12-14-21(15-13-20)27-18(2)30)33-26-28-23-11-7-6-10-22(23)25(32)29(26)16-19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3,(H,27,30)
InChIKeyQRRLJMBSPZURCB-UHFFFAOYSA-N
XLogP4.77
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
N-[4-[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112776353
3-benzyl-2-[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl]sulfanylquinazolin-4-one
CID 2402566
N-[4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 18085161
N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112779487
3-(2-methylpropyl)-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 3635647
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 112780255
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide (CID 112780266) is N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(C)Sc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide?
The InChIKey is QRRLJMBSPZURCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17(24(31)20-12-14-21(15-13-20)27-18(2)30)33-26-28-23-11-7-6-10-22(23)25(32)29(26)16-19-8-4-3-5-9-19/h3-15,17H,16H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide?
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide is sourced from PubChem (CID 112780266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).