6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H16N4OS3 — CID 46661779

IUPAC6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4ncnc5ccsc45)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H16N4OS3/c1-11-3-5-13(6-4-11)16-12(2)29-20-17(16)19(26)24-15(25-20)9-28-21-18-14(7-8-27-18)22-10-23-21/h3-8,10H,9H2,1-2H3,(H,24,25,26)
InChIKeyGPTGOJCZQIIMFS-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.57
Rot. Bonds4

About 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46661779) has the molecular formula C21H16N4OS3 and a molecular weight of 436.59 g/mol. Its IUPAC name is 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46661779
Molecular FormulaC21H16N4OS3
Molecular Weight436.59 g/mol
Exact Mass436.05
IUPAC Name6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CSc4ncnc5ccsc45)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H16N4OS3/c1-11-3-5-13(6-4-11)16-12(2)29-20-17(16)19(26)24-15(25-20)9-28-21-18-14(7-8-27-18)22-10-23-21/h3-8,10H,9H2,1-2H3,(H,24,25,26)
InChIKeyGPTGOJCZQIIMFS-UHFFFAOYSA-N
XLogP5.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932967
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
6-methyl-5-(4-methylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46519128
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
6-methyl-5-(4-methylphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612838
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
6-methyl-5-(4-methylphenyl)-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24523230
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46815651
2-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 55837275
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16625768

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46661779) is 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CSc4ncnc5ccsc45)[nH]c(=O)c23)cc1.
What is the InChIKey of 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GPTGOJCZQIIMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS3/c1-11-3-5-13(6-4-11)16-12(2)29-20-17(16)19(26)24-15(25-20)9-28-21-18-14(7-8-27-18)22-10-23-21/h3-8,10H,9H2,1-2H3,(H,24,25,26).
What are the key properties of 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 436.59 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-methylphenyl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46661779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).