2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide

C23H27N3O2S — CID 42971013

IUPAC2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)NC(C)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O2S/c1-14(2)17(5)24-20(27)13-29-23-25-19-12-7-6-11-18(19)22(28)26(23)21-15(3)9-8-10-16(21)4/h6-12,14,17H,13H2,1-5H3,(H,24,27)
InChIKeyRMDFSMUFODTGTO-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.26
Rot. Bonds6

About 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide

2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42971013) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
PubChem CID42971013
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
SMILESCc1cccc(C)c1-n1c(SCC(=O)NC(C)C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O2S/c1-14(2)17(5)24-20(27)13-29-23-25-19-12-7-6-11-18(19)22(28)26(23)21-15(3)9-8-10-16(21)4/h6-12,14,17H,13H2,1-5H3,(H,24,27)
InChIKeyRMDFSMUFODTGTO-UHFFFAOYSA-N
XLogP4.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4832903
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
N-(3-methylbutan-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51140960
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 7501248
N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40571986
N-[(2S)-3-methylbutan-2-yl]-2-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)sulfanylacetamide
CID 40584082
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39065514
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2085698
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8524705
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide (CID 42971013) is 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide is Cc1cccc(C)c1-n1c(SCC(=O)NC(C)C(C)C)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is RMDFSMUFODTGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14(2)17(5)24-20(27)13-29-23-25-19-12-7-6-11-18(19)22(28)26(23)21-15(3)9-8-10-16(21)4/h6-12,14,17H,13H2,1-5H3,(H,24,27).
What are the key properties of 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide?
2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42971013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).