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

C23H36N4O3S2 — CID 11518625

IUPACO-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCOCCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1
InChIInChI=1S/C23H36N4O3S2/c1-15-17-18(24)20(22(31)30-23(3,4)5)32-21(17)25-16(2)19(15)29-14-12-27-9-7-26(8-10-27)11-13-28-6/h7-14,24H2,1-6H3
InChIKeyCYAXFLHLHDDBER-UHFFFAOYSA-N
MW480.70 g/mol
LogP3.63
Rot. Bonds8

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

O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11518625) has the molecular formula C23H36N4O3S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
PubChem CID11518625
Molecular FormulaC23H36N4O3S2
Molecular Weight480.70 g/mol
Exact Mass480.22
IUPAC NameO-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCOCCN1CCN(CCOc2c(C)nc3sc(C(=S)OC(C)(C)C)c(N)c3c2C)CC1
InChIInChI=1S/C23H36N4O3S2/c1-15-17-18(24)20(22(31)30-23(3,4)5)32-21(17)25-16(2)19(15)29-14-12-27-9-7-26(8-10-27)11-13-28-6/h7-14,24H2,1-6H3
InChIKeyCYAXFLHLHDDBER-UHFFFAOYSA-N
XLogP3.63
TPSA73.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (CID 11518625) is O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is COCCN1CCN(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-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is CYAXFLHLHDDBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S2/c1-15-17-18(24)20(22(31)30-23(3,4)5)32-21(17)25-16(2)19(15)29-14-12-27-9-7-26(8-10-27)11-13-28-6/h7-14,24H2,1-6H3.
What are the key properties of O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 480.70 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 3-amino-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11518625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).