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

C21H32N4O2S2 — CID 11568296

IUPACO-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(C)CC1
InChIInChI=1S/C21H32N4O2S2/c1-13-15-16(22)18(20(28)27-21(3,4)5)29-19(15)23-14(2)17(13)26-12-11-25-9-7-24(6)8-10-25/h7-12,22H2,1-6H3
InChIKeyOWGMWNIZTJRGCI-UHFFFAOYSA-N
MW436.65 g/mol
LogP3.61
Rot. Bonds5

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

O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11568296) has the molecular formula C21H32N4O2S2 and a molecular weight of 436.65 g/mol. Its IUPAC name is O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate
PubChem CID11568296
Molecular FormulaC21H32N4O2S2
Molecular Weight436.65 g/mol
Exact Mass436.20
IUPAC NameO-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(C)CC1
InChIInChI=1S/C21H32N4O2S2/c1-13-15-16(22)18(20(28)27-21(3,4)5)29-19(15)23-14(2)17(13)26-12-11-25-9-7-24(6)8-10-25/h7-12,22H2,1-6H3
InChIKeyOWGMWNIZTJRGCI-UHFFFAOYSA-N
XLogP3.61
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 53.61
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-methylpiperazin-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-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate (CID 11568296) is O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCN(C)CC1.
What is the InChIKey of O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is OWGMWNIZTJRGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S2/c1-13-15-16(22)18(20(28)27-21(3,4)5)29-19(15)23-14(2)17(13)26-12-11-25-9-7-24(6)8-10-25/h7-12,22H2,1-6H3.
What are the key properties of O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 436.65 g/mol, XLogP of 3.61, 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-methylpiperazin-1-yl)ethoxy]thieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11568296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).