2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide

C23H27N3O2S — CID 2693503

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-5-8-17(4)24-21(27)14-29-23-25-20-10-7-6-9-19(20)22(28)26(23)18-12-11-15(2)16(3)13-18/h6-7,9-13,17H,5,8,14H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeyPYXRZXZEGZIKHQ-QGZVFWFLSA-N
MW409.56 g/mol
LogP4.40
Rot. Bonds7

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

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide (PubChem CID 2693503) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
PubChem CID2693503
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-5-8-17(4)24-21(27)14-29-23-25-20-10-7-6-9-19(20)22(28)26(23)18-12-11-15(2)16(3)13-18/h6-7,9-13,17H,5,8,14H2,1-4H3,(H,24,27)/t17-/m1/s1
InChIKeyPYXRZXZEGZIKHQ-QGZVFWFLSA-N
XLogP4.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide with MolForge

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Related Compounds

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 5009022
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16531831
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide (CID 2693503) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide is CCC[C@@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
The InChIKey is PYXRZXZEGZIKHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-5-8-17(4)24-21(27)14-29-23-25-20-10-7-6-9-19(20)22(28)26(23)18-12-11-15(2)16(3)13-18/h6-7,9-13,17H,5,8,14H2,1-4H3,(H,24,27)/t17-/m1/s1.
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide is sourced from PubChem (CID 2693503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).