tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C100H109Cl5F7N15O14S9 — CID 160663146

About tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 160663146) has the molecular formula C100H109Cl5F7N15O14S9 and a molecular weight of 2344.92 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 160663146
• Molecular Formula: C100H109Cl5F7N15O14S9
• Molecular Weight: 2344.92 g/mol
• Exact Mass: 2340.42
• IUPAC Name: tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C.C.CC(=O)Nc1sc2c(c1-c1nc3cc(Cl)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3cc(Cl)ccc3s1)CC[NH2+]C2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3cc(Cl)ccc3s2)C1.CCN1CCc2c(sc(NC(C)=O)c2-c2nc3cc(Cl)ccc3s2)C1.N#CCc1nc2cc(Cl)ccc2s1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[2H]CF
• InChI: InChI=1S/C21H22ClN3O3S2.C19H20ClN3O2S2.C18H18ClN3OS2.C16H14ClN3OS2.C10H17NO3.C9H5ClN2S.2C2HF3O2.CH3F.2CH4/c1-11(26)23-18-17(19-24-14-9-12(22)5-6-15(14)29-19)13-7-8-25(10-16(13)30-18)20(27)28-21(2,3)4;1-19(2,3)25-18(24)23-7-6-11-14(9-23)26-16(21)15(11)17-22-12-8-10(20)4-5-13(12)27-17;1-3-22-7-6-12-15(9-22)25-17(20-10(2)23)16(12)18-21-13-8-11(19)4-5-14(13)24-18;1-8(21)19-15-14(10-4-5-18-7-13(10)23-15)16-20-11-6-9(17)2-3-12(11)22-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;2*3-2(4,5)1(6)7;1-2;;/h5-6,9H,7-8,10H2,1-4H3,(H,23,26);4-5,8H,6-7,9,21H2,1-3H3;4-5,8H,3,6-7,9H2,1-2H3,(H,20,23);2-3,6,18H,4-5,7H2,1H3,(H,19,21);4-7H2,1-3H3;1-2,5H,3H2;2*(H,6,7);1H3;2*1H4/i;;;;;;;;1D
• InChIKey: VYHBUUAMLLVXBP-CDXTWVRVSA-N
• XLogP: 26.15
• TPSA: 404.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 9
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2344.92
LogP ≤ 5	26.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 160663146) is tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C.C.CC(=O)Nc1sc2c(c1-c1nc3cc(Cl)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3cc(Cl)ccc3s1)CC[NH2+]C2.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3cc(Cl)ccc3s2)C1.CCN1CCc2c(sc(NC(C)=O)c2-c2nc3cc(Cl)ccc3s2)C1.N#CCc1nc2cc(Cl)ccc2s1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[2H]CF.

What is the InChIKey of tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is VYHBUUAMLLVXBP-CDXTWVRVSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2.C19H20ClN3O2S2.C18H18ClN3OS2.C16H14ClN3OS2.C10H17NO3.C9H5ClN2S.2C2HF3O2.CH3F.2CH4/c1-11(26)23-18-17(19-24-14-9-12(22)5-6-15(14)29-19)13-7-8-25(10-16(13)30-18)20(27)28-21(2,3)4;1-19(2,3)25-18(24)23-7-6-11-14(9-23)26-16(21)15(11)17-22-12-8-10(20)4-5-13(12)27-17;1-3-22-7-6-12-15(9-22)25-17(20-10(2)23)16(12)18-21-13-8-11(19)4-5-14(13)24-18;1-8(21)19-15-14(10-4-5-18-7-13(10)23-15)16-20-11-6-9(17)2-3-12(11)22-16;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;2*3-2(4,5)1(6)7;1-2;;/h5-6,9H,7-8,10H2,1-4H3,(H,23,26);4-5,8H,6-7,9,21H2,1-3H3;4-5,8H,3,6-7,9H2,1-2H3,(H,20,23);2-3,6,18H,4-5,7H2,1H3,(H,19,21);4-7H2,1-3H3;1-2,5H,3H2;2*(H,6,7);1H3;2*1H4/i;;;;;;;;1D;;.

What are the key properties of tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 2344.92 g/mol, XLogP of 26.15, 9 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-acetamido-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)acetonitrile;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(5-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160663146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).