2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C21H25N3O2S — CID 2820732

IUPAC2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C21H25N3O2S/c1-13(2)14-5-7-15(8-6-14)23-19(26)12-27-20-22-11-16-17(24-20)9-21(3,4)10-18(16)25/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,26)
InChIKeyQHGUAIVFYRTPJK-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.49
Rot. Bonds5

About 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2820732) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID2820732
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C21H25N3O2S/c1-13(2)14-5-7-15(8-6-14)23-19(26)12-27-20-22-11-16-17(24-20)9-21(3,4)10-18(16)25/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,26)
InChIKeyQHGUAIVFYRTPJK-UHFFFAOYSA-N
XLogP4.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 2820732) is 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2ncc3c(n2)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is QHGUAIVFYRTPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13(2)14-5-7-15(8-6-14)23-19(26)12-27-20-22-11-16-17(24-20)9-21(3,4)10-18(16)25/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,26).
What are the key properties of 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 383.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2820732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).