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

C22H16Cl2N4O2S — CID 2386753

IUPACN-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16Cl2N4O2S/c1-13-6-8-15(9-7-13)28-21(30)16-4-2-3-5-18(16)26-22(28)31-12-19(29)27-20-17(24)10-14(23)11-25-20/h2-11H,12H2,1H3,(H,25,27,29)
InChIKeyLAFHQQRIBAZGCM-UHFFFAOYSA-N
MW471.37 g/mol
LogP5.13
Rot. Bonds5

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

N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2386753) has the molecular formula C22H16Cl2N4O2S and a molecular weight of 471.37 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2386753
Molecular FormulaC22H16Cl2N4O2S
Molecular Weight471.37 g/mol
Exact Mass470.04
IUPAC NameN-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H16Cl2N4O2S/c1-13-6-8-15(9-7-13)28-21(30)16-4-2-3-5-18(16)26-22(28)31-12-19(29)27-20-17(24)10-14(23)11-25-20/h2-11H,12H2,1H3,(H,25,27,29)
InChIKeyLAFHQQRIBAZGCM-UHFFFAOYSA-N
XLogP5.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2428295
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 4683236
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
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16570386
N-(4-chloro-2-nitrophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23903462
N-(3,5-dichloro-2-pyridinyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133920
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2386753) is N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LAFHQQRIBAZGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O2S/c1-13-6-8-15(9-7-13)28-21(30)16-4-2-3-5-18(16)26-22(28)31-12-19(29)27-20-17(24)10-14(23)11-25-20/h2-11H,12H2,1H3,(H,25,27,29).
What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 471.37 g/mol, XLogP of 5.13, 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-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2386753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).