3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H26N4O3S — CID 22422818

IUPAC3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1
InChIInChI=1S/C22H26N4O3S/c1-15-5-3-6-17(13-15)25-11-10-24(14-16(25)2)19(27)7-4-9-26-21(28)20-18(8-12-30-20)23-22(26)29/h3,5-6,8,12-13,16H,4,7,9-11,14H2,1-2H3,(H,23,29)
InChIKeyCSYCPYZOCGKHGJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.58
Rot. Bonds5

About 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 22422818) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID22422818
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1
InChIInChI=1S/C22H26N4O3S/c1-15-5-3-6-17(13-15)25-11-10-24(14-16(25)2)19(27)7-4-9-26-21(28)20-18(8-12-30-20)23-22(26)29/h3,5-6,8,12-13,16H,4,7,9-11,14H2,1-2H3,(H,23,29)
InChIKeyCSYCPYZOCGKHGJ-UHFFFAOYSA-N
XLogP2.58
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811812
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 3575140
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
ethyl 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanoate
CID 22449763
(1R,2R,6S,7R)-4-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177234
N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-sulfonamide
CID 15995654
1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267
3-methyl-1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 46295476
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
3-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22423403
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 22422818) is 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2C)c1.
What is the InChIKey of 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CSYCPYZOCGKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-5-3-6-17(13-15)25-11-10-24(14-16(25)2)19(27)7-4-9-26-21(28)20-18(8-12-30-20)23-22(26)29/h3,5-6,8,12-13,16H,4,7,9-11,14H2,1-2H3,(H,23,29).
What are the key properties of 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 426.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 22422818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).