O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate

C22H34N4O2S2 — CID 11510712

IUPACO-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCN(C)CC1
InChIInChI=1S/C22H34N4O2S2/c1-14-16-17(23)19(21(29)28-22(3,4)5)30-20(16)24-15(2)18(14)27-13-12-26-9-7-8-25(6)10-11-26/h7-13,23H2,1-6H3
InChIKeyOWCWEVBJOSXRDA-UHFFFAOYSA-N
MW450.67 g/mol
LogP4.00
Rot. Bonds5

About O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate

O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11510712) has the molecular formula C22H34N4O2S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate
PubChem CID11510712
Molecular FormulaC22H34N4O2S2
Molecular Weight450.67 g/mol
Exact Mass450.21
IUPAC NameO-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCN(C)CC1
InChIInChI=1S/C22H34N4O2S2/c1-14-16-17(23)19(21(29)28-22(3,4)5)30-20(16)24-15(2)18(14)27-13-12-26-9-7-8-25(6)10-11-26/h7-13,23H2,1-6H3
InChIKeyOWCWEVBJOSXRDA-UHFFFAOYSA-N
XLogP4.00
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
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-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate (CID 11510712) is O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate.
What is the SMILES notation for O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCCN(C)CC1.
What is the InChIKey of O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is OWCWEVBJOSXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S2/c1-14-16-17(23)19(21(29)28-22(3,4)5)30-20(16)24-15(2)18(14)27-13-12-26-9-7-8-25(6)10-11-26/h7-13,23H2,1-6H3.
What are the key properties of O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 450.67 g/mol, XLogP of 4.00, 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-(4-methyl-1,4-diazepan-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11510712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).