2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

C25H22ClN3O2S — CID 46934535

IUPAC2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-3-31-20-11-9-19(10-12-20)27-23(30)15-32-25-21-14-18(26)8-13-22(21)28-24(29-25)17-6-4-16(2)5-7-17/h4-14H,3,15H2,1-2H3,(H,27,30)
InChIKeyNHUIHECWYYYFFW-UHFFFAOYSA-N
MW463.99 g/mol
LogP6.39
Rot. Bonds7

About 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide

2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (PubChem CID 46934535) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
PubChem CID46934535
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H22ClN3O2S/c1-3-31-20-11-9-19(10-12-20)27-23(30)15-32-25-21-14-18(26)8-13-22(21)28-24(29-25)17-6-4-16(2)5-7-17/h4-14H,3,15H2,1-2H3,(H,27,30)
InChIKeyNHUIHECWYYYFFW-UHFFFAOYSA-N
XLogP6.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166672
N-(4-chlorophenyl)-2-(6-ethoxy-4-phenylquinazolin-2-yl)sulfanylacetamide
CID 23606567
N-(2-bromophenyl)-2-(6-chloro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136408
methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 1136300
2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 1459615
2-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18569144
ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 35177797
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 1155973
N-(2-methylphenyl)-2-(6-methyl-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3135640

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide (CID 46934535) is 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
The InChIKey is NHUIHECWYYYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-3-31-20-11-9-19(10-12-20)27-23(30)15-32-25-21-14-18(26)8-13-22(21)28-24(29-25)17-6-4-16(2)5-7-17/h4-14H,3,15H2,1-2H3,(H,27,30).
What are the key properties of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide?
2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide has a molecular weight of 463.99 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 46934535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).