2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide

C27H27N3O3S — CID 43014227

IUPAC2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C27H27N3O3S/c1-16-10-12-23(18(3)14-16)30-26(32)20-8-6-7-9-21(20)29-27(30)34-19(4)25(31)28-22-15-17(2)11-13-24(22)33-5/h6-15,19H,1-5H3,(H,28,31)
InChIKeyACXJWXWTZLLDOP-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.44
Rot. Bonds6

About 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 43014227) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID43014227
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C27H27N3O3S/c1-16-10-12-23(18(3)14-16)30-26(32)20-8-6-7-9-21(20)29-27(30)34-19(4)25(31)28-22-15-17(2)11-13-24(22)33-5/h6-15,19H,1-5H3,(H,28,31)
InChIKeyACXJWXWTZLLDOP-UHFFFAOYSA-N
XLogP5.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46616806
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8727025
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46629265
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46623534
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
(2S)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 8983530

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide (CID 43014227) is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)C(C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is ACXJWXWTZLLDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-16-10-12-23(18(3)14-16)30-26(32)20-8-6-7-9-21(20)29-27(30)34-19(4)25(31)28-22-15-17(2)11-13-24(22)33-5/h6-15,19H,1-5H3,(H,28,31).
What are the key properties of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide?
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 473.60 g/mol, XLogP of 5.44, 6 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-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 43014227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).