3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

C20H21ClN4O3S — CID 78348062

IUPAC3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O3S/c21-14-3-5-15(6-4-14)23-9-11-24(12-10-23)17(26)2-1-8-25-19(27)18-16(7-13-29-18)22-20(25)28/h3-7,13,18H,1-2,8-12H2
InChIKeyHOJWNJODJLGEBA-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione

3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 78348062) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID78348062
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(CCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O3S/c21-14-3-5-15(6-4-14)23-9-11-24(12-10-23)17(26)2-1-8-25-19(27)18-16(7-13-29-18)22-20(25)28/h3-7,13,18H,1-2,8-12H2
InChIKeyHOJWNJODJLGEBA-UHFFFAOYSA-N
XLogP2.80
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78260907
3-[6-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxohexyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione
CID 78356622
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
6,7-dimethoxy-3-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-5-oxopentyl]-4aH-quinazoline-2,4-dione
CID 74531825
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
6-bromo-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78346637
(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione (CID 78348062) is 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is O=C(CCCN1C(=O)N=C2C=CSC2C1=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HOJWNJODJLGEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-14-3-5-15(6-4-14)23-9-11-24(12-10-23)17(26)2-1-8-25-19(27)18-16(7-13-29-18)22-20(25)28/h3-7,13,18H,1-2,8-12H2.
What are the key properties of 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 432.93 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-4aH-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 78348062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).