2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide

C22H21N5O2S2 — CID 24591951

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)cc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-12-9-13(2)25-22(24-12)31-17-7-5-16(6-8-17)26-18(28)10-27-11-23-20-19(21(27)29)14(3)15(4)30-20/h5-9,11H,10H2,1-4H3,(H,26,28)
InChIKeyMLZKBERMSVZELI-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.27
Rot. Bonds5

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide (PubChem CID 24591951) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
PubChem CID24591951
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)cc2)n1
InChIInChI=1S/C22H21N5O2S2/c1-12-9-13(2)25-22(24-12)31-17-7-5-16(6-8-17)26-18(28)10-27-11-23-20-19(21(27)29)14(3)15(4)30-20/h5-9,11H,10H2,1-4H3,(H,26,28)
InChIKeyMLZKBERMSVZELI-UHFFFAOYSA-N
XLogP4.27
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 7629831
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N,N-diethylbenzamide
CID 26899634
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
N-(2,6-diethylphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1078246
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
ethyl 2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191759
N-(4-bromophenyl)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 44636416
N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9370444

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide (CID 24591951) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide is Cc1cc(C)nc(Sc2ccc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)cc2)n1.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide?
The InChIKey is MLZKBERMSVZELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-12-9-13(2)25-22(24-12)31-17-7-5-16(6-8-17)26-18(28)10-27-11-23-20-19(21(27)29)14(3)15(4)30-20/h5-9,11H,10H2,1-4H3,(H,26,28).
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]acetamide is sourced from PubChem (CID 24591951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).