3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C24H20ClN3O2S — CID 135697663

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O2S/c1-28(14-22-26-21-8-3-2-7-20(21)23(29)27-22)24(30)17-6-4-5-16(13-17)15-31-19-11-9-18(25)10-12-19/h2-13H,14-15H2,1H3,(H,26,27,29)
InChIKeyUMXDQBYKRUVCSM-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.14
Rot. Bonds6

About 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135697663) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135697663
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20ClN3O2S/c1-28(14-22-26-21-8-3-2-7-20(21)23(29)27-22)24(30)17-6-4-5-16(13-17)15-31-19-11-9-18(25)10-12-19/h2-13H,14-15H2,1H3,(H,26,27,29)
InChIKeyUMXDQBYKRUVCSM-UHFFFAOYSA-N
XLogP5.14
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-ethyl-3-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821232
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135893643
3-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962235
2-(4-fluorophenyl)sulfanyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135549167
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135941989
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylsulfanylethyl)urea
CID 135549209
3-chloro-N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135429004
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 135907474
(2S)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135898154
2-methoxy-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135622288

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135697663) is 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(CSc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is UMXDQBYKRUVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-28(14-22-26-21-8-3-2-7-20(21)23(29)27-22)24(30)17-6-4-5-16(13-17)15-31-19-11-9-18(25)10-12-19/h2-13H,14-15H2,1H3,(H,26,27,29).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135697663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).