2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid

C26H23N3O4S — CID 4267900

IUPAC2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccccc1-n1c(SCC(=O)NC(Cc2ccccc2)C(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O4S/c1-17-9-5-8-14-22(17)29-24(31)19-12-6-7-13-20(19)28-26(29)34-16-23(30)27-21(25(32)33)15-18-10-3-2-4-11-18/h2-14,21H,15-16H2,1H3,(H,27,30)(H,32,33)
InChIKeyCNUYNFTYKCWLPZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.60
Rot. Bonds8

About 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid

2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid (PubChem CID 4267900) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid
PubChem CID4267900
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccccc1-n1c(SCC(=O)NC(Cc2ccccc2)C(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C26H23N3O4S/c1-17-9-5-8-14-22(17)29-24(31)19-12-6-7-13-20(19)28-26(29)34-16-23(30)27-21(25(32)33)15-18-10-3-2-4-11-18/h2-14,21H,15-16H2,1H3,(H,27,30)(H,32,33)
InChIKeyCNUYNFTYKCWLPZ-UHFFFAOYSA-N
XLogP3.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41001240
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
N-[(2S)-butan-2-yl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2693456
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826
N-[(1R)-1-cyclopropylethyl]-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9491833
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid (CID 4267900) is 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid is Cc1ccccc1-n1c(SCC(=O)NC(Cc2ccccc2)C(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid?
The InChIKey is CNUYNFTYKCWLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17-9-5-8-14-22(17)29-24(31)19-12-6-7-13-20(19)28-26(29)34-16-23(30)27-21(25(32)33)15-18-10-3-2-4-11-18/h2-14,21H,15-16H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid?
2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 473.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 4267900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).