About 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (PubChem CID 157241049) has the molecular formula C132H155N21O12S10
and a molecular weight of 2548.50 g/mol. Its IUPAC name is 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.
Frequently Asked Questions
What is the IUPAC name of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The IUPAC name of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea (CID 157241049) is 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea.
What is the SMILES notation for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The canonical SMILES for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is CC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(Cc2ccccc2)C3)sc2c1CCCC2.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)O)CCCC3)C1.CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2sc3c(c2C(=O)OC(C)(C)C)CCCC3)C1.CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc2c1CCCC2.[C-]#[N+]c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc2c1CCCC2.
What is the InChIKey of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
The InChIKey is AVFJCTBTUALMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S2.C28H36N4O3S2.C26H32N4O3S2.C24H27N5OS2.C24H28N4O3S2/c1-20(35)27-23-11-5-6-12-25(23)37-28(27)32-30(36)31-17-24-22-13-16-33(18-21-9-3-2-4-10-21)19-26(22)38-29(24)34-14-7-8-15-34;1-5-31-15-12-18-20(25(37-22(18)17-31)32-13-8-9-14-32)16-29-27(34)30-24-23(26(33)35-28(2,3)4)19-10-6-7-11-21(19)36-24;1-3-29-14-11-17-19(24(35-21(17)16-29)30-12-7-8-13-30)15-27-26(32)28-23-22(25(31)33-4-2)18-9-5-6-10-20(18)34-23;1-3-28-13-10-16-18(23(32-20(16)15-28)29-11-6-7-12-29)14-26-24(30)27-22-21(25-2)17-8-4-5-9-19(17)31-22;1-2-27-12-9-15-17(22(33-19(15)14-27)28-10-5-6-11-28)13-25-24(31)26-21-20(23(29)30)16-7-3-4-8-18(16)32-21/h2-4,7-10,14-15H,5-6,11-13,16-19H2,1H3,(H2,31,32,36);8-9,13-14H,5-7,10-12,15-17H2,1-4H3,(H2,29,30,34);7-8,12-13H,3-6,9-11,14-16H2,1-2H3,(H2,27,28,32);6-7,11-12H,3-5,8-10,13-15H2,1H3,(H2,26,27,30);5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,29,30)(H2,25,26,31).
What are the key properties of 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea?
1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea has a molecular weight of 2548.50 g/mol, XLogP of 28.66, 31 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(6-benzyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea;tert-butyl 2-[(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-3-carboxylate;ethyl 2-[(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-3-carboxylate;2-[(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-3-carboxylic acid;1-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-(3-isocyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea is sourced from PubChem (CID 157241049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).