2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine

C19H30N4O3S — CID 69379232

IUPAC2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine
SMILESCCOC(CCOc1nc(N2CCNCC2)c2cc(CC)sc2n1)OCC
InChIInChI=1S/C19H30N4O3S/c1-4-14-13-15-17(23-10-8-20-9-11-23)21-19(22-18(15)27-14)26-12-7-16(24-5-2)25-6-3/h13,16,20H,4-12H2,1-3H3
InChIKeySKIGLSBKCBWTIL-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.83
Rot. Bonds10

About 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine

2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine (PubChem CID 69379232) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine
PubChem CID69379232
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine
SMILESCCOC(CCOc1nc(N2CCNCC2)c2cc(CC)sc2n1)OCC
InChIInChI=1S/C19H30N4O3S/c1-4-14-13-15-17(23-10-8-20-9-11-23)21-19(22-18(15)27-14)26-12-7-16(24-5-2)25-6-3/h13,16,20H,4-12H2,1-3H3
InChIKeySKIGLSBKCBWTIL-UHFFFAOYSA-N
XLogP2.83
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine (CID 69379232) is 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine is CCOC(CCOc1nc(N2CCNCC2)c2cc(CC)sc2n1)OCC.
What is the InChIKey of 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine?
The InChIKey is SKIGLSBKCBWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-4-14-13-15-17(23-10-8-20-9-11-23)21-19(22-18(15)27-14)26-12-7-16(24-5-2)25-6-3/h13,16,20H,4-12H2,1-3H3.
What are the key properties of 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine?
2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine has a molecular weight of 394.54 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropoxy)-6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 69379232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).