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

C26H23N3O3S — CID 112779487

IUPACN-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-16-8-14-21(15-9-16)29-25(32)22-6-4-5-7-23(22)28-26(29)33-17(2)24(31)19-10-12-20(13-11-19)27-18(3)30/h4-15,17H,1-3H3,(H,27,30)
InChIKeyDQTYVITWVLJPBU-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.02
Rot. Bonds6

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

N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide (PubChem CID 112779487) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
PubChem CID112779487
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N3O3S/c1-16-8-14-21(15-9-16)29-25(32)22-6-4-5-7-23(22)28-26(29)33-17(2)24(31)19-10-12-20(13-11-19)27-18(3)30/h4-15,17H,1-3H3,(H,27,30)
InChIKeyDQTYVITWVLJPBU-UHFFFAOYSA-N
XLogP5.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
N-[4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 18085161
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 18292230
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide (CID 112779487) is N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide?
The InChIKey is DQTYVITWVLJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-16-8-14-21(15-9-16)29-25(32)22-6-4-5-7-23(22)28-26(29)33-17(2)24(31)19-10-12-20(13-11-19)27-18(3)30/h4-15,17H,1-3H3,(H,27,30).
What are the key properties of N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide?
N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide is sourced from PubChem (CID 112779487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).