tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane

C36H51N5O4S2 — CID 145202326

About tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane

tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane (PubChem CID 145202326) has the molecular formula C36H51N5O4S2 and a molecular weight of 681.97 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
• PubChem CID: 145202326
• Molecular Formula: C36H51N5O4S2
• Molecular Weight: 681.97 g/mol
• Exact Mass: 681.34
• IUPAC Name: tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
• SMILES: CC.CC.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2C
• InChI: InChI=1S/C32H39N5O4S2.2C2H6/c1-19-17-23-27(29-35-24-18-22(7-8-25(24)42-29)21-9-12-33-13-10-21)30(36-26(38)11-14-34-15-16-40-6)43-28(23)20(2)37(19)31(39)41-32(3,4)5;2*1-2/h7-10,12-13,18-20,34H,11,14-17H2,1-6H3,(H,36,38);2*1-2H3
• InChIKey: GRBXUBURTJVPLU-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.97
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?

The IUPAC name of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane (CID 145202326) is tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane.

What is the SMILES notation for tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?

The canonical SMILES for tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane is CC.CC.COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2C.

What is the InChIKey of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?

The InChIKey is GRBXUBURTJVPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S2.2C2H6/c1-19-17-23-27(29-35-24-18-22(7-8-25(24)42-29)21-9-12-33-13-10-21)30(36-26(38)11-14-34-15-16-40-6)43-28(23)20(2)37(19)31(39)41-32(3,4)5;2*1-2/h7-10,12-13,18-20,34H,11,14-17H2,1-6H3,(H,36,38);2*1-2H3.

What are the key properties of tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane?

tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane has a molecular weight of 681.97 g/mol, XLogP of 8.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dimethyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane is sourced from PubChem (CID 145202326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).