7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate

C160H172Br10N10O11S11 — CID 157181391

About 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate

7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate (PubChem CID 157181391) has the molecular formula C160H172Br10N10O11S11 and a molecular weight of 3562.97 g/mol. Its IUPAC name is 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate
• PubChem CID: 157181391
• Molecular Formula: C160H172Br10N10O11S11
• Molecular Weight: 3562.97 g/mol
• Exact Mass: 3550.20
• IUPAC Name: 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate
• SMILES: Brc1csc(C2CCN(Cc3ccccc3)C2)c1.Brc1csc2c1CCC1CN(Cc3ccccc3)CC21.Brc1csc2c1CCC1CNCC21.COC(=O)C1CN(Cc2ccccc2)CC1c1cc(Br)cs1.Cc1c(Br)sc2c1CCC1CNCC21.Cc1ccc(S(=O)(=O)OCC2CN(Cc3ccccc3)CC2c2cc(Br)cs2)cc1.O=C(O)CC1CN(Cc2ccccc2)CC1c1cc(Br)cs1.O=C(O)CC1CN(Cc2ccccc2)CC1c1cc(Br)cs1.O=C1CC2CN(Cc3ccccc3)CC2c2scc(Br)c21.OCC1CN(Cc2ccccc2)CC1c1cc(Br)cs1
• InChI: InChI=1S/C23H24BrNO3S2.3C17H18BrNO2S.C17H16BrNOS.C17H18BrNS.C16H18BrNOS.C15H16BrNS.C11H14BrNS.C10H12BrNS/c1-17-7-9-21(10-8-17)30(26,27)28-15-19-13-25(12-18-5-3-2-4-6-18)14-22(19)23-11-20(24)16-29-23;1-21-17(20)15-10-19(8-12-5-3-2-4-6-12)9-14(15)16-7-13(18)11-22-16;2*18-14-7-16(22-11-14)15-10-19(9-13(15)6-17(20)21)8-12-4-2-1-3-5-12;18-14-10-21-17-13-9-19(7-11-4-2-1-3-5-11)8-12(13)6-15(20)16(14)17;18-16-11-20-17-14(16)7-6-13-9-19(10-15(13)17)8-12-4-2-1-3-5-12;17-14-6-16(20-11-14)15-9-18(8-13(15)10-19)7-12-4-2-1-3-5-12;16-14-8-15(18-11-14)13-6-7-17(10-13)9-12-4-2-1-3-5-12;1-6-8-3-2-7-4-13-5-9(7)10(8)14-11(6)12;11-9-5-13-10-7(9)2-1-6-3-12-4-8(6)10/h2-11,16,19,22H,12-15H2,1H3;2-7,11,14-15H,8-10H2,1H3;2*1-5,7,11,13,15H,6,8-10H2,(H,20,21);1-5,10,12-13H,6-9H2;1-5,11,13,15H,6-10H2;1-6,11,13,15,19H,7-10H2;1-5,8,11,13H,6-7,9-10H2;7,9,13H,2-5H2,1H3;5-6,8,12H,1-4H2
• InChIKey: AOPMNHNWAKDGBP-UHFFFAOYSA-N
• XLogP: 40.77
• TPSA: 231.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3562.97
LogP ≤ 5	40.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate?

The IUPAC name of 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate (CID 157181391) is 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate.

What is the SMILES notation for 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate?

The canonical SMILES for 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate is Brc1csc(C2CCN(Cc3ccccc3)C2)c1.Brc1csc2c1CCC1CN(Cc3ccccc3)CC21.Brc1csc2c1CCC1CNCC21.COC(=O)C1CN(Cc2ccccc2)CC1c1cc(Br)cs1.Cc1c(Br)sc2c1CCC1CNCC21.Cc1ccc(S(=O)(=O)OCC2CN(Cc3ccccc3)CC2c2cc(Br)cs2)cc1.O=C(O)CC1CN(Cc2ccccc2)CC1c1cc(Br)cs1.O=C(O)CC1CN(Cc2ccccc2)CC1c1cc(Br)cs1.O=C1CC2CN(Cc3ccccc3)CC2c2scc(Br)c21.OCC1CN(Cc2ccccc2)CC1c1cc(Br)cs1.

What is the InChIKey of 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate?

The InChIKey is AOPMNHNWAKDGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3S2.3C17H18BrNO2S.C17H16BrNOS.C17H18BrNS.C16H18BrNOS.C15H16BrNS.C11H14BrNS.C10H12BrNS/c1-17-7-9-21(10-8-17)30(26,27)28-15-19-13-25(12-18-5-3-2-4-6-18)14-22(19)23-11-20(24)16-29-23;1-21-17(20)15-10-19(8-12-5-3-2-4-6-12)9-14(15)16-7-13(18)11-22-16;2*18-14-7-16(22-11-14)15-10-19(9-13(15)6-17(20)21)8-12-4-2-1-3-5-12;18-14-10-21-17-13-9-19(7-11-4-2-1-3-5-11)8-12(13)6-15(20)16(14)17;18-16-11-20-17-14(16)7-6-13-9-19(10-15(13)17)8-12-4-2-1-3-5-12;17-14-6-16(20-11-14)15-9-18(8-13(15)10-19)7-12-4-2-1-3-5-12;16-14-8-15(18-11-14)13-6-7-17(10-13)9-12-4-2-1-3-5-12;1-6-8-3-2-7-4-13-5-9(7)10(8)14-11(6)12;11-9-5-13-10-7(9)2-1-6-3-12-4-8(6)10/h2-11,16,19,22H,12-15H2,1H3;2-7,11,14-15H,8-10H2,1H3;2*1-5,7,11,13,15H,6,8-10H2,(H,20,21);1-5,10,12-13H,6-9H2;1-5,11,13,15H,6-10H2;1-6,11,13,15,19H,7-10H2;1-5,8,11,13H,6-7,9-10H2;7,9,13H,2-5H2,1H3;5-6,8,12H,1-4H2.

What are the key properties of 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate?

7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 3562.97 g/mol, XLogP of 40.77, 32 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-3-bromo-4,5,5a,6,8,8a-hexahydrothieno[2,3-e]isoindole;7-benzyl-3-bromo-5a,6,8,8a-tetrahydro-5H-thieno[2,3-e]isoindol-4-one;1-benzyl-3-(4-bromothiophen-2-yl)pyrrolidine;bis(2-[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]acetic acid);[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methanol;[1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate;3-bromo-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;2-bromo-3-methyl-5,5a,6,7,8,8a-hexahydro-4H-thieno[2,3-e]isoindole;methyl 1-benzyl-4-(4-bromothiophen-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 157181391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).