2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide

C27H27N3O4S — CID 16538573

IUPAC2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H27N3O4S/c1-5-18-10-12-19(13-11-18)28-25(31)17(2)35-27-29-22-9-7-6-8-21(22)26(32)30(27)20-14-15-23(33-3)24(16-20)34-4/h6-17H,5H2,1-4H3,(H,28,31)
InChIKeyOYMNHNRGNQTNTF-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.08
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide (PubChem CID 16538573) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
PubChem CID16538573
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H27N3O4S/c1-5-18-10-12-19(13-11-18)28-25(31)17(2)35-27-29-22-9-7-6-8-21(22)26(32)30(27)20-14-15-23(33-3)24(16-20)34-4/h6-17H,5H2,1-4H3,(H,28,31)
InChIKeyOYMNHNRGNQTNTF-UHFFFAOYSA-N
XLogP5.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16538608
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3487969
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide (CID 16538573) is 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide?
The InChIKey is OYMNHNRGNQTNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-5-18-10-12-19(13-11-18)28-25(31)17(2)35-27-29-22-9-7-6-8-21(22)26(32)30(27)20-14-15-23(33-3)24(16-20)34-4/h6-17H,5H2,1-4H3,(H,28,31).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide?
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide has a molecular weight of 489.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 16538573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).