2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C21H19Cl2N3O3S — CID 42805916

IUPAC2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl)NCC1CCCO1
InChIInChI=1S/C21H19Cl2N3O3S/c22-13-7-8-16(23)18(10-13)26-20(28)15-5-1-2-6-17(15)25-21(26)30-12-19(27)24-11-14-4-3-9-29-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,24,27)
InChIKeyMBQMYXQFHJHMJN-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.08
Rot. Bonds6

About 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 42805916) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID42805916
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl)NCC1CCCO1
InChIInChI=1S/C21H19Cl2N3O3S/c22-13-7-8-16(23)18(10-13)26-20(28)15-5-1-2-6-17(15)25-21(26)30-12-19(27)24-11-14-4-3-9-29-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,24,27)
InChIKeyMBQMYXQFHJHMJN-UHFFFAOYSA-N
XLogP4.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 41101843
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
N-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
N-(oxolan-2-ylmethyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 2999669
N-(oxolan-2-ylmethyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 4094395
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
N-(cyclohexylmethyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588869

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 42805916) is 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl)NCC1CCCO1.
What is the InChIKey of 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MBQMYXQFHJHMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c22-13-7-8-16(23)18(10-13)26-20(28)15-5-1-2-6-17(15)25-21(26)30-12-19(27)24-11-14-4-3-9-29-14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,24,27).
What are the key properties of 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 464.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 42805916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).