3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C25H23ClN4O3S — CID 12004959

IUPAC3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)CC1
InChIInChI=1S/C25H23ClN4O3S/c1-16-2-5-18(26)15-21(16)28-9-11-29(12-10-28)22(31)14-17-3-6-19(7-4-17)30-24(32)23-20(8-13-34-23)27-25(30)33/h2-8,13,15H,9-12,14H2,1H3,(H,27,33)
InChIKeyIDVULZWKCGVKCP-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.59
Rot. Bonds4

About 3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 12004959) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID12004959
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)CC1
InChIInChI=1S/C25H23ClN4O3S/c1-16-2-5-18(26)15-21(16)28-9-11-29(12-10-28)22(31)14-17-3-6-19(7-4-17)30-24(32)23-20(8-13-34-23)27-25(30)33/h2-8,13,15H,9-12,14H2,1H3,(H,27,33)
InChIKeyIDVULZWKCGVKCP-UHFFFAOYSA-N
XLogP3.59
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.59
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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 12004959) is 3-[4-[2-[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(-n3c(=O)[nH]c4ccsc4c3=O)cc2)CC1.
What is the InChIKey of 3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IDVULZWKCGVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-16-2-5-18(26)15-21(16)28-9-11-29(12-10-28)22(31)14-17-3-6-19(7-4-17)30-24(32)23-20(8-13-34-23)27-25(30)33/h2-8,13,15H,9-12,14H2,1H3,(H,27,33).
What are the key properties of 3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 495.00 g/mol, XLogP of 3.59, 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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 12004959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).