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

C93H108Cl2N12O11S8 — CID 159487019

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

tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride (PubChem CID 159487019) has the molecular formula C93H108Cl2N12O11S8 and a molecular weight of 1897.40 g/mol. Its IUPAC name is tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride.

Molecular Properties

• Compound Name: tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride
• PubChem CID: 159487019
• Molecular Formula: C93H108Cl2N12O11S8
• Molecular Weight: 1897.40 g/mol
• Exact Mass: 1894.54
• IUPAC Name: tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2C.Cc1ccc2sc(-c3c(N)sc4c3CC(C)N(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4C)nc2c1.O=C(Cl)CCCl
• InChI: InChI=1S/2C24H27N3O3S2.2C21H25N3O2S2.C3H4Cl2O/c1-7-19(28)26-22-20(21-25-16-10-13(2)8-9-17(16)31-21)15-11-14(3)27(12-18(15)32-22)23(29)30-24(4,5)6;1-7-18(28)26-22-19(21-25-16-12-13(2)8-9-17(16)31-21)15-10-11-27(14(3)20(15)32-22)23(29)30-24(4,5)6;1-11-6-7-15-14(8-11)23-19(28-15)17-13-9-12(2)24(10-16(13)27-18(17)22)20(25)26-21(3,4)5;1-11-6-7-15-14(10-11)23-19(27-15)16-13-8-9-24(20(25)26-21(3,4)5)12(2)17(13)28-18(16)22;4-2-1-3(5)6/h7-10,14H,1,11-12H2,2-6H3,(H,26,28);7-9,12,14H,1,10-11H2,2-6H3,(H,26,28);6-8,12H,9-10,22H2,1-5H3;6-7,10,12H,8-9,22H2,1-5H3;1-2H2
• InChIKey: LXSBEMFGOGEAGU-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 297.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.40
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride?

The IUPAC name of tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride (CID 159487019) is tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride.

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

The canonical SMILES for tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride is C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2C.Cc1ccc2sc(-c3c(N)sc4c3CC(C)N(C(=O)OC(C)(C)C)C4)nc2c1.Cc1ccc2sc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4C)nc2c1.O=C(Cl)CCCl.

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

The InChIKey is LXSBEMFGOGEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N3O3S2.2C21H25N3O2S2.C3H4Cl2O/c1-7-19(28)26-22-20(21-25-16-10-13(2)8-9-17(16)31-21)15-11-14(3)27(12-18(15)32-22)23(29)30-24(4,5)6;1-7-18(28)26-22-19(21-25-16-12-13(2)8-9-17(16)31-21)15-10-11-27(14(3)20(15)32-22)23(29)30-24(4,5)6;1-11-6-7-15-14(8-11)23-19(28-15)17-13-9-12(2)24(10-16(13)27-18(17)22)20(25)26-21(3,4)5;1-11-6-7-15-14(10-11)23-19(27-15)16-13-8-9-24(20(25)26-21(3,4)5)12(2)17(13)28-18(16)22;4-2-1-3(5)6/h7-10,14H,1,11-12H2,2-6H3,(H,26,28);7-9,12,14H,1,10-11H2,2-6H3,(H,26,28);6-8,12H,9-10,22H2,1-5H3;6-7,10,12H,8-9,22H2,1-5H3;1-2H2.

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

tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride has a molecular weight of 1897.40 g/mol, XLogP of 25.20, 10 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 5-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 7-methyl-3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;3-chloropropanoyl chloride is sourced from PubChem (CID 159487019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).