(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

C25H23N3O3S — CID 2609752

IUPAC(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOc1ccc(C)cc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H23N3O3S/c1-16-13-14-22(31-3)21(15-16)28-24(30)19-11-7-8-12-20(19)27-25(28)32-17(2)23(29)26-18-9-5-4-6-10-18/h4-15,17H,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyUSEFNTPFGQUJTK-KRWDZBQOSA-N
MW445.54 g/mol
LogP4.82
Rot. Bonds6

About (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 2609752) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID2609752
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOc1ccc(C)cc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H23N3O3S/c1-16-13-14-22(31-3)21(15-16)28-24(30)19-11-7-8-12-20(19)27-25(28)32-17(2)23(29)26-18-9-5-4-6-10-18/h4-15,17H,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyUSEFNTPFGQUJTK-KRWDZBQOSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771
N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3487969
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 43014227
2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570327
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46616806
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (CID 2609752) is (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is COc1ccc(C)cc1-n1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is USEFNTPFGQUJTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-13-14-22(31-3)21(15-16)28-24(30)19-11-7-8-12-20(19)27-25(28)32-17(2)23(29)26-18-9-5-4-6-10-18/h4-15,17H,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 445.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 2609752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).