3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C23H29ClN4OS — CID 118728529

IUPAC3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H29ClN4OS/c1-17-18(2)30-22-21(17)23(29)28(16-25-22)11-5-3-4-10-26-12-14-27(15-13-26)20-8-6-19(24)7-9-20/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyGXCQOHIZBUHKDW-UHFFFAOYSA-N
MW445.03 g/mol
LogP4.72
Rot. Bonds7

About 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 118728529) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID118728529
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Name3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H29ClN4OS/c1-17-18(2)30-22-21(17)23(29)28(16-25-22)11-5-3-4-10-26-12-14-27(15-13-26)20-8-6-19(24)7-9-20/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyGXCQOHIZBUHKDW-UHFFFAOYSA-N
XLogP4.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 4325210
4-[2-[4-(2-Chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464720
2-Ethylsulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-3H-9-thia-1,3,7-triaza-fluoren-4-one
CID 2258991
7-methyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1888316
5,6-dimethyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 873444
1-(4-Chlorophenyl)-4-[(4,5-dimethyl-3-thienyl)carbonyl]piperazine
CID 1247359
2-(ethylsulfanyl)-3-phenyl-7-(propan-2-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1900053
2-((2-(4-(2-hydroxyethyl)piperazin-1-yl)-2-oxoethyl)thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1325022
11-Methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464831
3-(3-Chlorophenyl)-7-phenylthieno[3,2-D]pyrimidin-4(3H)-one
CID 78324870
3-(4-Chlorophenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 78324871
2-(ethylsulfanyl)-3-phenyl-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1087480

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 118728529) is 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GXCQOHIZBUHKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4OS/c1-17-18(2)30-22-21(17)23(29)28(16-25-22)11-5-3-4-10-26-12-14-27(15-13-26)20-8-6-19(24)7-9-20/h6-9,16H,3-5,10-15H2,1-2H3.
What are the key properties of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 445.03 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 118728529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).