N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H21Cl2N3O2S — CID 23762941

IUPACN-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H21Cl2N3O2S/c1-3-16-9-11-17(12-10-16)30-24(32)18-6-4-5-7-20(18)28-25(30)33-14-21(31)29-23-19(26)13-8-15(2)22(23)27/h4-13H,3,14H2,1-2H3,(H,29,31)
InChIKeyCAABCGRJVLQYJF-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.29
Rot. Bonds6

About N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 23762941) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID23762941
Molecular FormulaC25H21Cl2N3O2S
Molecular Weight498.44 g/mol
Exact Mass497.07
IUPAC NameN-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H21Cl2N3O2S/c1-3-16-9-11-17(12-10-16)30-24(32)18-6-4-5-7-20(18)28-25(30)33-14-21(31)29-23-19(26)13-8-15(2)22(23)27/h4-13H,3,14H2,1-2H3,(H,29,31)
InChIKeyCAABCGRJVLQYJF-UHFFFAOYSA-N
XLogP6.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-diethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16534179
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(2,6-dichlorophenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23961826
N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46821334
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 4268068
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27925046
N-cyclopropyl-2-[[2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 16534199

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 23762941) is N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCc1ccc(-n2c(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CAABCGRJVLQYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-3-16-9-11-17(12-10-16)30-24(32)18-6-4-5-7-20(18)28-25(30)33-14-21(31)29-23-19(26)13-8-15(2)22(23)27/h4-13H,3,14H2,1-2H3,(H,29,31).
What are the key properties of N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 498.44 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-methylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23762941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).