N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H24ClN3O2S — CID 2431044

IUPACN-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H24ClN3O2S/c1-15(2)10-11-26-21(28)18-9-8-17(23)12-19(18)25-22(26)29-14-20(27)24-13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27)
InChIKeyLAPQXIQZDVHBBV-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.50
Rot. Bonds8

About N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2431044) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2431044
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC NameN-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H24ClN3O2S/c1-15(2)10-11-26-21(28)18-9-8-17(23)12-19(18)25-22(26)29-14-20(27)24-13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27)
InChIKeyLAPQXIQZDVHBBV-UHFFFAOYSA-N
XLogP4.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
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-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
N-[(3-chlorophenyl)methyl]-2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51369842
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-(1-methoxypropan-2-yl)acetamide
CID 42971675
ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
CID 55322443
N-[2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16571538
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 16542483

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2431044) is N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)CCn1c(SCC(=O)NCc2ccccc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LAPQXIQZDVHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-15(2)10-11-26-21(28)18-9-8-17(23)12-19(18)25-22(26)29-14-20(27)24-13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 429.97 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2431044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).