2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide

C28H29N3O3S — CID 46629265

IUPAC2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C28H29N3O3S/c1-18-9-14-25(19(2)17-18)31-27(33)23-7-5-6-8-24(23)30-28(31)35-20(3)26(32)29-16-15-21-10-12-22(34-4)13-11-21/h5-14,17,20H,15-16H2,1-4H3,(H,29,32)
InChIKeyOQHQPSIRCZOFQJ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.85
Rot. Bonds8

About 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 46629265) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID46629265
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C28H29N3O3S/c1-18-9-14-25(19(2)17-18)31-27(33)23-7-5-6-8-24(23)30-28(31)35-20(3)26(32)29-16-15-21-10-12-22(34-4)13-11-21/h5-14,17,20H,15-16H2,1-4H3,(H,29,32)
InChIKeyOQHQPSIRCZOFQJ-UHFFFAOYSA-N
XLogP4.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 41408653
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
(2S)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 8983530
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 43014227
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 46621558
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46623339
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2583905
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 46629265) is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1.
What is the InChIKey of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is OQHQPSIRCZOFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-18-9-14-25(19(2)17-18)31-27(33)23-7-5-6-8-24(23)30-28(31)35-20(3)26(32)29-16-15-21-10-12-22(34-4)13-11-21/h5-14,17,20H,15-16H2,1-4H3,(H,29,32).
What are the key properties of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 487.63 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 46629265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).