2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide

C20H21FN4O3S — CID 3348497

IUPAC2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCC1(C)CC(=O)c2cnc(NC(=O)CSCC(=O)Nc3cccc(F)c3)nc2C1
InChIInChI=1S/C20H21FN4O3S/c1-20(2)7-15-14(16(26)8-20)9-22-19(24-15)25-18(28)11-29-10-17(27)23-13-5-3-4-12(21)6-13/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,27)(H,22,24,25,28)
InChIKeyHWOFETBESNVSJN-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.08
Rot. Bonds6

About 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide

2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 3348497) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID3348497
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCC1(C)CC(=O)c2cnc(NC(=O)CSCC(=O)Nc3cccc(F)c3)nc2C1
InChIInChI=1S/C20H21FN4O3S/c1-20(2)7-15-14(16(26)8-20)9-22-19(24-15)25-18(28)11-29-10-17(27)23-13-5-3-4-12(21)6-13/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,27)(H,22,24,25,28)
InChIKeyHWOFETBESNVSJN-UHFFFAOYSA-N
XLogP3.08
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

2-(4-Ethylanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 1416467
2-[(2,4-dimethylphenyl)amino]-7-methyl-7,8-dihydroquinazolin-5(6H)-one
CID 4917731
8-Methyl-2-[(Pyrimidin-2-Ylsulfanyl)methyl]quinazolin-4(1h)-One
CID 135566723
7-methyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 665345
7-methyl-2-[(3-methylphenyl)amino]-7,8-dihydroquinazolin-5(6H)-one
CID 665688
2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 2986465
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
CID 666596
4-[(7,7-Dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzenesulfonamide
CID 145957236
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3-phenylpropanamide
CID 683031
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 4328979
7,7-Dimethyl-2-(4-methylanilino)-6,8-dihydroquinazolin-5-one
CID 944643
2-anilino-7-methyl-7,8-dihydro-5(6H)-quinazolinone
CID 2978447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 3348497) is 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide is CC1(C)CC(=O)c2cnc(NC(=O)CSCC(=O)Nc3cccc(F)c3)nc2C1.
What is the InChIKey of 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is HWOFETBESNVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-20(2)7-15-14(16(26)8-20)9-22-19(24-15)25-18(28)11-29-10-17(27)23-13-5-3-4-12(21)6-13/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,27)(H,22,24,25,28).
What are the key properties of 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 416.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 3348497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).