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

C18H27N3O2S2 — CID 11509195

IUPACO-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)C
InChIInChI=1S/C18H27N3O2S2/c1-10-12-13(19)15(17(24)23-18(3,4)5)25-16(12)20-11(2)14(10)22-9-8-21(6)7/h8-9,19H2,1-7H3
InChIKeyGWYDWKYIKBJITL-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.93
Rot. Bonds5

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

O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (PubChem CID 11509195) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.

Molecular Properties

Compound NameO-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
PubChem CID11509195
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC NameO-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate
SMILESCc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)C
InChIInChI=1S/C18H27N3O2S2/c1-10-12-13(19)15(17(24)23-18(3,4)5)25-16(12)20-11(2)14(10)22-9-8-21(6)7/h8-9,19H2,1-7H3
InChIKeyGWYDWKYIKBJITL-UHFFFAOYSA-N
XLogP3.93
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The IUPAC name of O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate (CID 11509195) is O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate.
What is the SMILES notation for O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The canonical SMILES for O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is Cc1nc2sc(C(=S)OC(C)(C)C)c(N)c2c(C)c1OCCN(C)C.
What is the InChIKey of O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
The InChIKey is GWYDWKYIKBJITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-10-12-13(19)15(17(24)23-18(3,4)5)25-16(12)20-11(2)14(10)22-9-8-21(6)7/h8-9,19H2,1-7H3.
What are the key properties of O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate?
O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate has a molecular weight of 381.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 3-amino-5-[2-(dimethylamino)ethoxy]-4,6-dimethylthieno[2,3-b]pyridine-2-carbothioate is sourced from PubChem (CID 11509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).