N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H22ClN3O2S — CID 46925137

IUPACN-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-3-14(2)23-19(26)13-28-21-24-18-10-5-4-9-17(18)20(27)25(21)12-15-7-6-8-16(22)11-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyYSFYQRDXPQGZNS-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.11
Rot. Bonds7

About N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 46925137) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID46925137
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O2S/c1-3-14(2)23-19(26)13-28-21-24-18-10-5-4-9-17(18)20(27)25(21)12-15-7-6-8-16(22)11-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyYSFYQRDXPQGZNS-UHFFFAOYSA-N
XLogP4.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
N-[(2S)-butan-2-yl]-2-[3-[2-[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98274736
N-butan-2-yl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4813765
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
N-[(2R)-butan-2-yl]-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7856748
N-butan-2-yl-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5211162
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 55317908
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-cyanophenyl)acetamide
CID 46925198
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 60594600
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 7265656

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 46925137) is N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1.
What is the InChIKey of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YSFYQRDXPQGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-14(2)23-19(26)13-28-21-24-18-10-5-4-9-17(18)20(27)25(21)12-15-7-6-8-16(22)11-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 415.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46925137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).