tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H27N3O3S2 — CID 134600269

IUPACtert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27N3O3S2/c1-12-10-14-17(11-25(12)21(27)28-22(3,4)5)30-19(23-13(2)26)18(14)20-24-15-8-6-7-9-16(15)29-20/h6-9,12-13,23,26H,10-11H2,1-5H3
InChIKeyKTNOBINQEHOJAL-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 134600269) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID134600269
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Nametert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27N3O3S2/c1-12-10-14-17(11-25(12)21(27)28-22(3,4)5)30-19(23-13(2)26)18(14)20-24-15-8-6-7-9-16(15)29-20/h6-9,12-13,23,26H,10-11H2,1-5H3
InChIKeyKTNOBINQEHOJAL-UHFFFAOYSA-N
XLogP5.46
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 134600269) is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is KTNOBINQEHOJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-12-10-14-17(11-25(12)21(27)28-22(3,4)5)30-19(23-13(2)26)18(14)20-24-15-8-6-7-9-16(15)29-20/h6-9,12-13,23,26H,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(1-hydroxyethylamino)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 134600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).