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

C20H29N3O3S2 — CID 11625996

IUPACO-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCOCC1
InChIInChI=1S/C20H29N3O3S2/c1-12-14-15(21)17(19(27)26-20(3,4)5)28-18(14)22-13(2)16(12)25-11-8-23-6-9-24-10-7-23/h6-11,21H2,1-5H3
InChIKeyNTXLFHSTCADACX-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.70
Rot. Bonds5

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

O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11625996) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate
PubChem CID11625996
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameO-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCOCC1
InChIInChI=1S/C20H29N3O3S2/c1-12-14-15(21)17(19(27)26-20(3,4)5)28-18(14)22-13(2)16(12)25-11-8-23-6-9-24-10-7-23/h6-11,21H2,1-5H3
InChIKeyNTXLFHSTCADACX-UHFFFAOYSA-N
XLogP3.70
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.70
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-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate (CID 11625996) is O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate.
What is the SMILES notation for O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCOCC1.
What is the InChIKey of O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is NTXLFHSTCADACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-12-14-15(21)17(19(27)26-20(3,4)5)28-18(14)22-13(2)16(12)25-11-8-23-6-9-24-10-7-23/h6-11,21H2,1-5H3.
What are the key properties of O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 423.60 g/mol, XLogP of 3.70, 5 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-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11625996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).