2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide

C21H20Cl3N3O2S — CID 5149583

IUPAC2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20Cl3N3O2S/c1-12(2)5-6-27-20(29)17-4-3-13(22)10-18(17)26-21(27)30-11-19(28)25-16-8-14(23)7-15(24)9-16/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,25,28)
InChIKeyCHICYWLOONNGRD-UHFFFAOYSA-N
MW484.84 g/mol
LogP6.13
Rot. Bonds7

About 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide (PubChem CID 5149583) has the molecular formula C21H20Cl3N3O2S and a molecular weight of 484.84 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
PubChem CID5149583
Molecular FormulaC21H20Cl3N3O2S
Molecular Weight484.84 g/mol
Exact Mass483.03
IUPAC Name2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H20Cl3N3O2S/c1-12(2)5-6-27-20(29)17-4-3-13(22)10-18(17)26-21(27)30-11-19(28)25-16-8-14(23)7-15(24)9-16/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,25,28)
InChIKeyCHICYWLOONNGRD-UHFFFAOYSA-N
XLogP6.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.84
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 29337574
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
CID 55322443
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide (CID 5149583) is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide is CC(C)CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is CHICYWLOONNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2S/c1-12(2)5-6-27-20(29)17-4-3-13(22)10-18(17)26-21(27)30-11-19(28)25-16-8-14(23)7-15(24)9-16/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,25,28).
What are the key properties of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide?
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 484.84 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 5149583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).