3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C30H34N4O4S3 — CID 166346147

IUPAC3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)nc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C30H34N4O4S3/c1-18-7-9-20(3)24(15-18)34-29(36)27-22(5)23(6)40-28(27)31-30(34)39-17-26(35)32-11-13-33(14-12-32)41(37,38)25-16-19(2)8-10-21(25)4/h7-10,15-16H,11-14,17H2,1-6H3
InChIKeyLMCGADGTKWWZRJ-UHFFFAOYSA-N
MW610.83 g/mol
LogP4.92
Rot. Bonds6

About 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 166346147) has the molecular formula C30H34N4O4S3 and a molecular weight of 610.83 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID166346147
Molecular FormulaC30H34N4O4S3
Molecular Weight610.83 g/mol
Exact Mass610.17
IUPAC Name3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)nc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C30H34N4O4S3/c1-18-7-9-20(3)24(15-18)34-29(36)27-22(5)23(6)40-28(27)31-30(34)39-17-26(35)32-11-13-33(14-12-32)41(37,38)25-16-19(2)8-10-21(25)4/h7-10,15-16H,11-14,17H2,1-6H3
InChIKeyLMCGADGTKWWZRJ-UHFFFAOYSA-N
XLogP4.92
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.83
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18274303
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 27231440
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
3-(2,5-dimethylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2550329
2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 4841909
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 55339656
N-butan-2-yl-2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3888880

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 166346147) is 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-n2c(SCC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)nc3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LMCGADGTKWWZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S3/c1-18-7-9-20(3)24(15-18)34-29(36)27-22(5)23(6)40-28(27)31-30(34)39-17-26(35)32-11-13-33(14-12-32)41(37,38)25-16-19(2)8-10-21(25)4/h7-10,15-16H,11-14,17H2,1-6H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 610.83 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166346147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).