tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C32H42N4O6S2 — CID 134587503

About tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 134587503) has the molecular formula C32H42N4O6S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 134587503
• Molecular Formula: C32H42N4O6S2
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.25
• IUPAC Name: tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C=Cc1cccc2sc(-c3c(NC(=O)CCN(CCOC)C(=O)OC(C)(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc12
• InChI: InChI=1S/C32H42N4O6S2/c1-9-20-11-10-12-22-26(20)34-28(43-22)25-21-13-15-36(30(39)42-32(5,6)7)19-23(21)44-27(25)33-24(37)14-16-35(17-18-40-8)29(38)41-31(2,3)4/h9-12H,1,13-19H2,2-8H3,(H,33,37)
• InChIKey: IZFXGMJTGHJHKJ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 134587503) is tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=Cc1cccc2sc(-c3c(NC(=O)CCN(CCOC)C(=O)OC(C)(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc12.

What is the InChIKey of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is IZFXGMJTGHJHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6S2/c1-9-20-11-10-12-22-26(20)34-28(43-22)25-21-13-15-36(30(39)42-32(5,6)7)19-23(21)44-27(25)33-24(37)14-16-35(17-18-40-8)29(38)41-31(2,3)4/h9-12H,1,13-19H2,2-8H3,(H,33,37).

What are the key properties of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 642.84 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 134587503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).