About ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 158068762) has the molecular formula C120H153Br2F3N17O14S11+3
and a molecular weight of 2627.19 g/mol. Its IUPAC name is ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Frequently Asked Questions
What is the IUPAC name of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 158068762) is ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CC[N+](C)(C)C3)sc2c1CCCC2.CC(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CC[N+](C)(C)C3)sc2c1CCCC2.CCOC(=O)c1c(NC(=S)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc2c1CCCC2.CCOC(=O)c1sc2c(c1NC(=O)NCc1c(-n3cccc3)sc3c1CCN(CC)C3)CCCC2.COC(=O)c1c(NC(=O)NCc2c(Br)sc3c2CC[N+](C)(C)C3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FLOHHYBISWDVNB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C26H32N4O3S2.C26H32N4O2S3.C24H30F3N3O3S2.C23H30BrN3O3S2.C21H26BrN3O3S2/c1-3-29-14-11-17-19(24(35-21(17)16-29)30-12-7-8-13-30)15-27-26(32)28-22-18-9-5-6-10-20(18)34-23(22)25(31)33-4-2;1-3-29-14-11-17-19(24(35-21(17)16-29)30-12-7-8-13-30)15-27-26(33)28-23-22(25(31)32-4-2)18-9-5-6-10-20(18)34-23;1-13(2)33-22(31)19-15-7-5-6-8-17(15)35-21(19)29-23(32)28-11-16-14-9-10-30(3,4)12-18(14)34-20(16)24(25,26)27;1-13(2)30-22(28)19-15-7-5-6-8-17(15)32-21(19)26-23(29)25-11-16-14-9-10-27(3,4)12-18(14)31-20(16)24;1-25(2)9-8-12-14(18(22)29-16(12)11-25)10-23-21(27)24-19-17(20(26)28-3)13-6-4-5-7-15(13)30-19/h7-8,12-13H,3-6,9-11,14-16H2,1-2H3,(H2,27,28,32);7-8,12-13H,3-6,9-11,14-16H2,1-2H3,(H2,27,28,33);13H,5-12H2,1-4H3,(H-,28,29,31,32);13H,5-12H2,1-4H3,(H-,25,26,28,29);4-11H2,1-3H3,(H-,23,24,26,27)/p+3.
What are the key properties of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 2627.19 g/mol, XLogP of 26.76, 28 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate;methyl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[(2-bromo-6,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;propan-2-yl 2-[[6,6-dimethyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 158068762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).