2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H25ClN4OS2 — CID 10527490

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4cccc(Cl)c4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H25ClN4OS2/c1-14-15(2)29-20-18(14)19(27)23-21(24-20)28-12-4-7-25-8-10-26(11-9-25)17-6-3-5-16(22)13-17/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,27)
InChIKeyKZYXGRFDHNOBNQ-UHFFFAOYSA-N
MW449.05 g/mol
LogP4.56
Rot. Bonds6

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 10527490) has the molecular formula C21H25ClN4OS2 and a molecular weight of 449.05 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID10527490
Molecular FormulaC21H25ClN4OS2
Molecular Weight449.05 g/mol
Exact Mass448.12
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4cccc(Cl)c4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H25ClN4OS2/c1-14-15(2)29-20-18(14)19(27)23-21(24-20)28-12-4-7-25-8-10-26(11-9-25)17-6-3-5-16(22)13-17/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,27)
InChIKeyKZYXGRFDHNOBNQ-UHFFFAOYSA-N
XLogP4.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.05
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 10527490) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4cccc(Cl)c4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KZYXGRFDHNOBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS2/c1-14-15(2)29-20-18(14)19(27)23-21(24-20)28-12-4-7-25-8-10-26(11-9-25)17-6-3-5-16(22)13-17/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 449.05 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10527490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).