(2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C20H19Cl2N3O2S — CID 2545925

IUPAC(2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)Oc4cccc(Cl)c4Cl)CC3)c2c1C
InChIInChI=1S/C20H19Cl2N3O2S/c1-11-12(2)28-19-16(11)18(23-10-24-19)25-8-6-13(7-9-25)20(26)27-15-5-3-4-14(21)17(15)22/h3-5,10,13H,6-9H2,1-2H3
InChIKeyIWDZHNBXKNYEFD-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.44
Rot. Bonds3

About (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

(2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 2545925) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID2545925
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name(2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)Oc4cccc(Cl)c4Cl)CC3)c2c1C
InChIInChI=1S/C20H19Cl2N3O2S/c1-11-12(2)28-19-16(11)18(23-10-24-19)25-8-6-13(7-9-25)20(26)27-15-5-3-4-14(21)17(15)22/h3-5,10,13H,6-9H2,1-2H3
InChIKeyIWDZHNBXKNYEFD-UHFFFAOYSA-N
XLogP5.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 2545925) is (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1sc2ncnc(N3CCC(C(=O)Oc4cccc(Cl)c4Cl)CC3)c2c1C.
What is the InChIKey of (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is IWDZHNBXKNYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-11-12(2)28-19-16(11)18(23-10-24-19)25-8-6-13(7-9-25)20(26)27-15-5-3-4-14(21)17(15)22/h3-5,10,13H,6-9H2,1-2H3.
What are the key properties of (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
(2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 2545925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).