N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C27H26N4O5S — CID 3487969

IUPACN-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(OC)c(-n2c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H26N4O5S/c1-16(25(33)29-19-11-9-18(10-12-19)28-17(2)32)37-27-30-22-8-6-5-7-21(22)26(34)31(27)23-15-20(35-3)13-14-24(23)36-4/h5-16H,1-4H3,(H,28,32)(H,29,33)
InChIKeyGEVXISDHMMLNMK-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.48
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 3487969) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID3487969
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC NameN-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(OC)c(-n2c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H26N4O5S/c1-16(25(33)29-19-11-9-18(10-12-19)28-17(2)32)37-27-30-22-8-6-5-7-21(22)26(34)31(27)23-15-20(35-3)13-14-24(23)36-4/h5-16H,1-4H3,(H,28,32)(H,29,33)
InChIKeyGEVXISDHMMLNMK-UHFFFAOYSA-N
XLogP4.48
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
N-(4-acetamidophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 16533624
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570327
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 3487969) is N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COc1ccc(OC)c(-n2c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is GEVXISDHMMLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-16(25(33)29-19-11-9-18(10-12-19)28-17(2)32)37-27-30-22-8-6-5-7-21(22)26(34)31(27)23-15-20(35-3)13-14-24(23)36-4/h5-16H,1-4H3,(H,28,32)(H,29,33).
What are the key properties of N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 518.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3487969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).