O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate

C21H34N4O2S2 — CID 11561224

IUPACO-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)CCN(C)C
InChIInChI=1S/C21H34N4O2S2/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(8)10-9-24(6)7/h9-12,22H2,1-8H3
InChIKeyRSZXWWRTHSXYMV-UHFFFAOYSA-N
MW438.66 g/mol
LogP3.86
Rot. Bonds8

About O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate

O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11561224) has the molecular formula C21H34N4O2S2 and a molecular weight of 438.66 g/mol. Its IUPAC name is O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
PubChem CID11561224
Molecular FormulaC21H34N4O2S2
Molecular Weight438.66 g/mol
Exact Mass438.21
IUPAC NameO-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)CCN(C)C
InChIInChI=1S/C21H34N4O2S2/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(8)10-9-24(6)7/h9-12,22H2,1-8H3
InChIKeyRSZXWWRTHSXYMV-UHFFFAOYSA-N
XLogP3.86
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 53.86
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-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (CID 11561224) is O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.
What is the SMILES notation for O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)CCN(C)C.
What is the InChIKey of O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is RSZXWWRTHSXYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S2/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(8)10-9-24(6)7/h9-12,22H2,1-8H3.
What are the key properties of O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 438.66 g/mol, XLogP of 3.86, 8 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-5-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).