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

C46H50Cl2N4O6S4 — CID 161128597

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

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride (PubChem CID 161128597) has the molecular formula C46H50Cl2N4O6S4 and a molecular weight of 954.10 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride.

Molecular Properties

• Compound Name: tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride
• PubChem CID: 161128597
• Molecular Formula: C46H50Cl2N4O6S4
• Molecular Weight: 954.10 g/mol
• Exact Mass: 952.20
• IUPAC Name: tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride
• SMILES: C=CC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.O=C(Cl)CCCl
• InChI: InChI=1S/C23H24N2O3S2.C20H22N2O2S2.C3H4Cl2O/c1-5-14(26)12-18-20(21-24-16-8-6-7-9-17(16)30-21)15-10-11-25(13-19(15)29-18)22(27)28-23(2,3)4;1-12-17(18-21-14-7-5-6-8-15(14)26-18)13-9-10-22(11-16(13)25-12)19(23)24-20(2,3)4;4-2-1-3(5)6/h5-9H,1,10-13H2,2-4H3;5-8H,9-11H2,1-4H3;1-2H2
• InChIKey: ULWPHZDOSPHLJK-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 119.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.10
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride?

The IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride (CID 161128597) is tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride.

What is the SMILES notation for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride?

The canonical SMILES for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride is C=CC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.Cc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.O=C(Cl)CCCl.

What is the InChIKey of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride?

The InChIKey is ULWPHZDOSPHLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2.C20H22N2O2S2.C3H4Cl2O/c1-5-14(26)12-18-20(21-24-16-8-6-7-9-17(16)30-21)15-10-11-25(13-19(15)29-18)22(27)28-23(2,3)4;1-12-17(18-21-14-7-5-6-8-15(14)26-18)13-9-10-22(11-16(13)25-12)19(23)24-20(2,3)4;4-2-1-3(5)6/h5-9H,1,10-13H2,2-4H3;5-8H,9-11H2,1-4H3;1-2H2.

What are the key properties of tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride?

tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride has a molecular weight of 954.10 g/mol, XLogP of 12.62, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1,3-benzothiazol-2-yl)-2-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(2-oxobut-3-enyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride is sourced from PubChem (CID 161128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).