6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one

C78H88F3N9O3S6 — CID 158112018

IUPAC6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
SMILESCCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cn[nH]c4)ccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2
InChIInChI=1S/C28H31N3OS2.C26H30N4OS2.C24H27F3N2OS2/c1-3-18(2)6-4-8-21(32)15-25-27(22-11-13-30-17-26(22)33-25)28-31-23-14-19(9-10-24(23)34-28)20-7-5-12-29-16-20;1-3-16(2)5-4-6-19(31)12-23-25(20-9-10-27-15-24(20)32-23)26-30-21-11-17(7-8-22(21)33-26)18-13-28-29-14-18;1-3-14(2)5-4-6-16(30)12-20-22(17-9-10-28-13-21(17)31-20)23-29-18-11-15(24(25,26)27)7-8-19(18)32-23/h5,7,9-10,12,14,16,18,30H,3-4,6,8,11,13,15,17H2,1-2H3;7-8,11,13-14,16,27H,3-6,9-10,12,15H2,1-2H3,(H,28,29);7-8,11,14,28H,3-6,9-10,12-13H2,1-2H3/t;;14-/m..0/s1
InChIKeyFQNYEKQIOJFEBA-JQCTVTDFSA-N
MW1449.02 g/mol
LogP20.47
Rot. Bonds26

About 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one

6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one (PubChem CID 158112018) has the molecular formula C78H88F3N9O3S6 and a molecular weight of 1449.02 g/mol. Its IUPAC name is 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one.

Molecular Properties

Compound Name6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
PubChem CID158112018
Molecular FormulaC78H88F3N9O3S6
Molecular Weight1449.02 g/mol
Exact Mass1447.53
IUPAC Name6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one
SMILESCCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cn[nH]c4)ccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2
InChIInChI=1S/C28H31N3OS2.C26H30N4OS2.C24H27F3N2OS2/c1-3-18(2)6-4-8-21(32)15-25-27(22-11-13-30-17-26(22)33-25)28-31-23-14-19(9-10-24(23)34-28)20-7-5-12-29-16-20;1-3-16(2)5-4-6-19(31)12-23-25(20-9-10-27-15-24(20)32-23)26-30-21-11-17(7-8-22(21)33-26)18-13-28-29-14-18;1-3-14(2)5-4-6-16(30)12-20-22(17-9-10-28-13-21(17)31-20)23-29-18-11-15(24(25,26)27)7-8-19(18)32-23/h5,7,9-10,12,14,16,18,30H,3-4,6,8,11,13,15,17H2,1-2H3;7-8,11,13-14,16,27H,3-6,9-10,12,15H2,1-2H3,(H,28,29);7-8,11,14,28H,3-6,9-10,12-13H2,1-2H3/t;;14-/m..0/s1
InChIKeyFQNYEKQIOJFEBA-JQCTVTDFSA-N
XLogP20.47
TPSA167.54 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.02
LogP ≤ 520.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The IUPAC name of 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one (CID 158112018) is 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one.
What is the SMILES notation for 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The canonical SMILES for 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one is CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)CCNC2.CCC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(-c4cn[nH]c4)ccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2.
What is the InChIKey of 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
The InChIKey is FQNYEKQIOJFEBA-JQCTVTDFSA-N. The full InChI is InChI=1S/C28H31N3OS2.C26H30N4OS2.C24H27F3N2OS2/c1-3-18(2)6-4-8-21(32)15-25-27(22-11-13-30-17-26(22)33-25)28-31-23-14-19(9-10-24(23)34-28)20-7-5-12-29-16-20;1-3-16(2)5-4-6-19(31)12-23-25(20-9-10-27-15-24(20)32-23)26-30-21-11-17(7-8-22(21)33-26)18-13-28-29-14-18;1-3-14(2)5-4-6-16(30)12-20-22(17-9-10-28-13-21(17)31-20)23-29-18-11-15(24(25,26)27)7-8-19(18)32-23/h5,7,9-10,12,14,16,18,30H,3-4,6,8,11,13,15,17H2,1-2H3;7-8,11,13-14,16,27H,3-6,9-10,12,15H2,1-2H3,(H,28,29);7-8,11,14,28H,3-6,9-10,12-13H2,1-2H3/t;;14-/m..0/s1.
What are the key properties of 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one?
6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one has a molecular weight of 1449.02 g/mol, XLogP of 20.47, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[3-[5-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;6-methyl-1-[3-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one;(6S)-6-methyl-1-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]octan-2-one is sourced from PubChem (CID 158112018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).