3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C80H94F6N12O8S8 — CID 158393940

About 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 158393940) has the molecular formula C80H94F6N12O8S8 and a molecular weight of 1722.23 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 158393940
• Molecular Formula: C80H94F6N12O8S8
• Molecular Weight: 1722.23 g/mol
• Exact Mass: 1720.50
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: C.C.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCNc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CCNc1sc2c(c1-c1nc3ccccc3s1)CCN(CC)C2.CCNc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H25N3O2S2.C19H21N3O2S2.C18H21N3S2.C16H17N3S2.2C2HF3O2.2CH4/c1-5-22-18-17(19-23-14-8-6-7-9-15(14)27-19)13-10-11-24(12-16(13)28-18)20(25)26-21(2,3)4;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-3-19-17-16(12-9-10-21(4-2)11-15(12)23-17)18-20-13-7-5-6-8-14(13)22-18;1-2-18-15-14(10-7-8-17-9-13(10)21-15)16-19-11-5-3-4-6-12(11)20-16;2*3-2(4,5)1(6)7;;/h6-9,22H,5,10-12H2,1-4H3;4-7H,8-10,20H2,1-3H3;5-8,19H,3-4,9-11H2,1-2H3;3-6,17-18H,2,7-9H2,1H3;2*(H,6,7);2*1H4
• InChIKey: OMNZNQQKMLSUBG-UHFFFAOYSA-N
• XLogP: 19.76
• TPSA: 270.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.23
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 158393940) is 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is C.C.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1.CCNc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.CCNc1sc2c(c1-c1nc3ccccc3s1)CCN(CC)C2.CCNc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.

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

The InChIKey is OMNZNQQKMLSUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2.C19H21N3O2S2.C18H21N3S2.C16H17N3S2.2C2HF3O2.2CH4/c1-5-22-18-17(19-23-14-8-6-7-9-15(14)27-19)13-10-11-24(12-16(13)28-18)20(25)26-21(2,3)4;1-19(2,3)24-18(23)22-9-8-11-14(10-22)25-16(20)15(11)17-21-12-6-4-5-7-13(12)26-17;1-3-19-17-16(12-9-10-21(4-2)11-15(12)23-17)18-20-13-7-5-6-8-14(13)22-18;1-2-18-15-14(10-7-8-17-9-13(10)21-15)16-19-11-5-3-4-6-12(11)20-16;2*3-2(4,5)1(6)7;;/h6-9,22H,5,10-12H2,1-4H3;4-7H,8-10,20H2,1-3H3;5-8,19H,3-4,9-11H2,1-2H3;3-6,17-18H,2,7-9H2,1H3;2*(H,6,7);2*1H4.

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

3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 1722.23 g/mol, XLogP of 19.76, 11 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-amine;3-(1,3-benzothiazol-2-yl)-N-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-amine;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-(ethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;methane;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158393940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).