3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C24H21ClN4O3S — CID 12004978

IUPAC3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H21ClN4O3S/c25-17-3-7-18(8-4-17)27-10-12-28(13-11-27)21(30)15-16-1-5-19(6-2-16)29-23(31)22-20(9-14-33-22)26-24(29)32/h1-9,14H,10-13,15H2,(H,26,32)
InChIKeyZIODYMMGJZVSBJ-UHFFFAOYSA-N
MW480.98 g/mol
LogP3.29
Rot. Bonds4

About 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 12004978) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID12004978
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H21ClN4O3S/c25-17-3-7-18(8-4-17)27-10-12-28(13-11-27)21(30)15-16-1-5-19(6-2-16)29-23(31)22-20(9-14-33-22)26-24(29)32/h1-9,14H,10-13,15H2,(H,26,32)
InChIKeyZIODYMMGJZVSBJ-UHFFFAOYSA-N
XLogP3.29
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 12004978) is 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZIODYMMGJZVSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c25-17-3-7-18(8-4-17)27-10-12-28(13-11-27)21(30)15-16-1-5-19(6-2-16)29-23(31)22-20(9-14-33-22)26-24(29)32/h1-9,14H,10-13,15H2,(H,26,32).
What are the key properties of 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 480.98 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 12004978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).