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

C22H27N3O2S2 — CID 44894889

IUPACN-cyclopentyl-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)NC3CCCC3)nc3c(c2=O)SC(C)C3)c1
InChIInChI=1S/C22H27N3O2S2/c1-13-8-14(2)10-17(9-13)25-21(27)20-18(11-15(3)29-20)24-22(25)28-12-19(26)23-16-6-4-5-7-16/h8-10,15-16H,4-7,11-12H2,1-3H3,(H,23,26)
InChIKeyCNSSVKBMMOQYDE-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.04
Rot. Bonds5

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

N-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 44894889) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID44894889
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC NameN-cyclopentyl-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)NC3CCCC3)nc3c(c2=O)SC(C)C3)c1
InChIInChI=1S/C22H27N3O2S2/c1-13-8-14(2)10-17(9-13)25-21(27)20-18(11-15(3)29-20)24-22(25)28-12-19(26)23-16-6-4-5-7-16/h8-10,15-16H,4-7,11-12H2,1-3H3,(H,23,26)
InChIKeyCNSSVKBMMOQYDE-UHFFFAOYSA-N
XLogP4.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-cyclohexyl-2-[[(6R)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7098778
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
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
2-butylsulfanyl-3-(3,5-dimethylphenyl)-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4585984
2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7158561
methyl (2R)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158637
methyl (2S)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158634
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-(2-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4607906
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-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-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-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 44894889) is N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)NC3CCCC3)nc3c(c2=O)SC(C)C3)c1.
What is the InChIKey of N-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CNSSVKBMMOQYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-13-8-14(2)10-17(9-13)25-21(27)20-18(11-15(3)29-20)24-22(25)28-12-19(26)23-16-6-4-5-7-16/h8-10,15-16H,4-7,11-12H2,1-3H3,(H,23,26).
What are the key properties of N-cyclopentyl-2-[[3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-cyclopentyl-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 429.61 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-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 44894889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).