O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate

C21H31N3O2S2 — CID 11676154

IUPACO-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCCC1
InChIInChI=1S/C21H31N3O2S2/c1-13-15-16(22)18(20(27)26-21(3,4)5)28-19(15)23-14(2)17(13)25-12-11-24-9-7-6-8-10-24/h6-12,22H2,1-5H3
InChIKeyJLDZAUUHRYSROU-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.85
Rot. Bonds5

About O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate

O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11676154) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate
PubChem CID11676154
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC NameO-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCCC1
InChIInChI=1S/C21H31N3O2S2/c1-13-15-16(22)18(20(27)26-21(3,4)5)28-19(15)23-14(2)17(13)25-12-11-24-9-7-6-8-10-24/h6-12,22H2,1-5H3
InChIKeyJLDZAUUHRYSROU-UHFFFAOYSA-N
XLogP4.85
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate (CID 11676154) is O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate.
What is the SMILES notation for O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCCC1.
What is the InChIKey of O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is JLDZAUUHRYSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-13-15-16(22)18(20(27)26-21(3,4)5)28-19(15)23-14(2)17(13)25-12-11-24-9-7-6-8-10-24/h6-12,22H2,1-5H3.
What are the key properties of O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 421.63 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 3-amino-4,6-dimethyl-5-(2-piperidin-1-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11676154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).