O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate

C22H34N4O2S2 — CID 11561486

IUPACO-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1
InChIInChI=1S/C22H34N4O2S2/c1-7-25-8-10-26(11-9-25)12-13-27-18-14(2)16-17(23)19(21(29)28-22(4,5)6)30-20(16)24-15(18)3/h7-13,23H2,1-6H3
InChIKeyVNUKJMCDRKSDFM-UHFFFAOYSA-N
MW450.67 g/mol
LogP4.00
Rot. Bonds6

About O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate

O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11561486) has the molecular formula C22H34N4O2S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
PubChem CID11561486
Molecular FormulaC22H34N4O2S2
Molecular Weight450.67 g/mol
Exact Mass450.21
IUPAC NameO-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1
InChIInChI=1S/C22H34N4O2S2/c1-7-25-8-10-26(11-9-25)12-13-27-18-14(2)16-17(23)19(21(29)28-22(4,5)6)30-20(16)24-15(18)3/h7-13,23H2,1-6H3
InChIKeyVNUKJMCDRKSDFM-UHFFFAOYSA-N
XLogP4.00
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (CID 11561486) is O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.
What is the SMILES notation for O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is CCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1.
What is the InChIKey of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is VNUKJMCDRKSDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S2/c1-7-25-8-10-26(11-9-25)12-13-27-18-14(2)16-17(23)19(21(29)28-22(4,5)6)30-20(16)24-15(18)3/h7-13,23H2,1-6H3.
What are the key properties of O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 450.67 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 3-amino-5-[2-(4-ethylpiperazin-1-yl)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).