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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Related Compounds

CID 11509195
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CID 11518625
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CID 11561486
CID 11561486
CID 11562505
CID 11562505
CID 11625996
CID 11625996
CID 11676154
CID 11676154
CID 45376477
CID 45376477
CID 45376602
CID 45376602
CID 45376603
CID 45376603
CID 45376604
CID 45376604

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).