N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

C112H139F3N10O13S8 — CID 159821863

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (PubChem CID 159821863) has the molecular formula C112H139F3N10O13S8 and a molecular weight of 2147.92 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• PubChem CID: 159821863
• Molecular Formula: C112H139F3N10O13S8
• Molecular Weight: 2147.92 g/mol
• Exact Mass: 2145.82
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
• SMILES: CCC(C)CCCC(=O)[15NH]c1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCOC(=O)CCOCCOCCOCCOCCOCCOCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN(C1CC1)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2
• InChI: InChI=1S/C36H52N2O9S2.C31H35N3OS2.C23H25F3N2O2S2.C22H27N3OS2/c1-2-47-34(40)12-15-42-17-19-44-21-23-46-25-24-45-22-20-43-18-16-41-14-7-3-4-8-28(39)26-32-35(29-11-13-37-27-33(29)48-32)36-38-30-9-5-6-10-31(30)49-36;1-3-20(2)5-4-6-24(35)18-28-30(25-13-16-34(23-8-9-23)19-29(25)36-28)31-33-26-17-22(7-10-27(26)37-31)21-11-14-32-15-12-21;1-30-11-4-2-3-6-14(29)12-18-20(15-9-10-27-13-19(15)31-18)22-28-21-16(23(24,25)26)7-5-8-17(21)32-22;1-3-14(2)7-6-10-19(26)25-22-20(15-11-12-23-13-18(15)28-22)21-24-16-8-4-5-9-17(16)27-21/h5-6,9-10,37H,2-4,7-8,11-27H2,1H3;7,10-12,14-15,17,20,23H,3-6,8-9,13,16,18-19H2,1-2H3;5,7-8,27H,2-4,6,9-13H2,1H3;4-5,8-9,14,23H,3,6-7,10-13H2,1-2H3,(H,25,26)/t;20-;;/m.0../s1/i;;;25+1
• InChIKey: NMIMTQBAFKBSGD-RRUVHXLNSA-N
• XLogP: 25.16
• TPSA: 275.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.92
LogP ≤ 5	25.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one (CID 159821863) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is CCC(C)CCCC(=O)[15NH]c1sc2c(c1-c1nc3ccccc3s1)CCNC2.CCOC(=O)CCOCCOCCOCCOCCOCCOCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCN(C1CC1)C2.COCCCCCC(=O)Cc1sc2c(c1-c1nc3c(C(F)(F)F)cccc3s1)CCNC2.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

The InChIKey is NMIMTQBAFKBSGD-RRUVHXLNSA-N. The full InChI is InChI=1S/C36H52N2O9S2.C31H35N3OS2.C23H25F3N2O2S2.C22H27N3OS2/c1-2-47-34(40)12-15-42-17-19-44-21-23-46-25-24-45-22-20-43-18-16-41-14-7-3-4-8-28(39)26-32-35(29-11-13-37-27-33(29)48-32)36-38-30-9-5-6-10-31(30)49-36;1-3-20(2)5-4-6-24(35)18-28-30(25-13-16-34(23-8-9-23)19-29(25)36-28)31-33-26-17-22(7-10-27(26)37-31)21-11-14-32-15-12-21;1-30-11-4-2-3-6-14(29)12-18-20(15-9-10-27-13-19(15)31-18)22-28-21-16(23(24,25)26)7-5-8-17(21)32-22;1-3-14(2)7-6-10-19(26)25-22-20(15-11-12-23-13-18(15)28-22)21-24-16-8-4-5-9-17(16)27-21/h5-6,9-10,37H,2-4,7-8,11-27H2,1H3;7,10-12,14-15,17,20,23H,3-6,8-9,13,16,18-19H2,1-2H3;5,7-8,27H,2-4,6,9-13H2,1H3;4-5,8-9,14,23H,3,6-7,10-13H2,1-2H3,(H,25,26)/t;20-;;/m.0../s1/i;;;25+1.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one?

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one has a molecular weight of 2147.92 g/mol, XLogP of 25.16, 54 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methylheptan(15N)amide;(6S)-1-[6-cyclopropyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;ethyl 3-[2-[2-[2-[2-[2-[7-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;7-methoxy-1-[3-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one is sourced from PubChem (CID 159821863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).