N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H24ClN3O2S2 — CID 5051073

IUPACN-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SC(C)C3)c1
InChIInChI=1S/C24H24ClN3O2S2/c1-13-7-14(2)9-18(8-13)28-23(30)22-20(10-16(4)32-22)27-24(28)31-12-21(29)26-17-6-5-15(3)19(25)11-17/h5-9,11,16H,10,12H2,1-4H3,(H,26,29)
InChIKeyDETNFYGWMVZZKV-UHFFFAOYSA-N
MW486.06 g/mol
LogP5.58
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5051073) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5051073
Molecular FormulaC24H24ClN3O2S2
Molecular Weight486.06 g/mol
Exact Mass485.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SC(C)C3)c1
InChIInChI=1S/C24H24ClN3O2S2/c1-13-7-14(2)9-18(8-13)28-23(30)22-20(10-16(4)32-22)27-24(28)31-12-21(29)26-17-6-5-15(3)19(25)11-17/h5-9,11,16H,10,12H2,1-4H3,(H,26,29)
InChIKeyDETNFYGWMVZZKV-UHFFFAOYSA-N
XLogP5.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4151799
N-(4-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4087465
N-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 44894889
N-(3-chloro-4-methylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155242
N-cyclohexyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5156914
N-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368
N-(2,4-dimethylphenyl)-2-[[3-(4-methoxyphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3501364
N-(1,3-benzodioxol-5-yl)-2-[[(6S)-3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40625844
N-(2-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4607906
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7100918
N-(4-ethoxyphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4609690
N-(3-chloro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563214

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5051073) is N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3c(c2=O)SC(C)C3)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DETNFYGWMVZZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c1-13-7-14(2)9-18(8-13)28-23(30)22-20(10-16(4)32-22)27-24(28)31-12-21(29)26-17-6-5-15(3)19(25)11-17/h5-9,11,16H,10,12H2,1-4H3,(H,26,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 486.06 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5051073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).