3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H26N6OS3 — CID 23155946

IUPAC3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C22H26N6OS3/c1-14-15(2)31-19-18(14)20(29)28(23)22(25-19)30-13-5-8-26-9-11-27(12-10-26)21-24-16-6-3-4-7-17(16)32-21/h3-4,6-7H,5,8-13,23H2,1-2H3
InChIKeyYZHWETPHARDZQM-UHFFFAOYSA-N
MW486.69 g/mol
LogP3.70
Rot. Bonds6

About 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 23155946) has the molecular formula C22H26N6OS3 and a molecular weight of 486.69 g/mol. Its IUPAC name is 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID23155946
Molecular FormulaC22H26N6OS3
Molecular Weight486.69 g/mol
Exact Mass486.13
IUPAC Name3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C
InChIInChI=1S/C22H26N6OS3/c1-14-15(2)31-19-18(14)20(29)28(23)22(25-19)30-13-5-8-26-9-11-27(12-10-26)21-24-16-6-3-4-7-17(16)32-21/h3-4,6-7H,5,8-13,23H2,1-2H3
InChIKeyYZHWETPHARDZQM-UHFFFAOYSA-N
XLogP3.70
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 23155946) is 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C.
What is the InChIKey of 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YZHWETPHARDZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS3/c1-14-15(2)31-19-18(14)20(29)28(23)22(25-19)30-13-5-8-26-9-11-27(12-10-26)21-24-16-6-3-4-7-17(16)32-21/h3-4,6-7H,5,8-13,23H2,1-2H3.
What are the key properties of 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 486.69 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).