N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H18Cl2N4O2S — CID 2428295

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C23H18Cl2N4O2S/c1-13-7-8-16(9-14(13)2)29-22(31)17-5-3-4-6-19(17)27-23(29)32-12-20(30)28-21-18(25)10-15(24)11-26-21/h3-11H,12H2,1-2H3,(H,26,28,30)
InChIKeySWRKYWXJUVFAGT-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.44
Rot. Bonds5

About N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2428295) has the molecular formula C23H18Cl2N4O2S and a molecular weight of 485.40 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2428295
Molecular FormulaC23H18Cl2N4O2S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C23H18Cl2N4O2S/c1-13-7-8-16(9-14(13)2)29-22(31)17-5-3-4-6-19(17)27-23(29)32-12-20(30)28-21-18(25)10-15(24)11-26-21/h3-11H,12H2,1-2H3,(H,26,28,30)
InChIKeySWRKYWXJUVFAGT-UHFFFAOYSA-N
XLogP5.44
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2386753
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2417361
N-(3,5-dichloro-2-pyridinyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2416685
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23825834
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 4683236
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23854365
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2428295) is N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1C.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SWRKYWXJUVFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2S/c1-13-7-8-16(9-14(13)2)29-22(31)17-5-3-4-6-19(17)27-23(29)32-12-20(30)28-21-18(25)10-15(24)11-26-21/h3-11H,12H2,1-2H3,(H,26,28,30).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.40 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2428295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).