N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide

C21H20ClN3O3S — CID 1155469

IUPACN-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c22-14-7-9-15(10-8-14)23-19(26)13-29-21-24-18-6-2-1-5-17(18)20(27)25(21)12-16-4-3-11-28-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)/t16-/m0/s1
InChIKeyZRLLLVHMCUMEEW-INIZCTEOSA-N
MW429.93 g/mol
LogP3.96
Rot. Bonds6

About N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide (PubChem CID 1155469) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
PubChem CID1155469
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC NameN-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c22-14-7-9-15(10-8-14)23-19(26)13-29-21-24-18-6-2-1-5-17(18)20(27)25(21)12-16-4-3-11-28-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)/t16-/m0/s1
InChIKeyZRLLLVHMCUMEEW-INIZCTEOSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 4818132
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 42902143
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide (CID 1155469) is N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
The InChIKey is ZRLLLVHMCUMEEW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-14-7-9-15(10-8-14)23-19(26)13-29-21-24-18-6-2-1-5-17(18)20(27)25(21)12-16-4-3-11-28-16/h1-2,5-10,16H,3-4,11-13H2,(H,23,26)/t16-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide?
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide has a molecular weight of 429.93 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1155469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).