(2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

C96H104BrNO24S6 — CID 161341639

About (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate

(2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (PubChem CID 161341639) has the molecular formula C96H104BrNO24S6 and a molecular weight of 1928.18 g/mol. Its IUPAC name is (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
• PubChem CID: 161341639
• Molecular Formula: C96H104BrNO24S6
• Molecular Weight: 1928.18 g/mol
• Exact Mass: 1925.45
• IUPAC Name: (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
• SMILES: CCCC(=O)c1cc2cc(CCCc3cc4cc(C(=O)C[C@H](C)C(=O)O)sc4cc3OC)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(Br)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(CCCc3cc4cc(C(=O)CC(C)C)sc4cc3OC)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(CCN)c(OC)cc2s1.O=C=O.O=C=O
• InChI: InChI=1S/C32H36O6S2.C30H32O6S2.C17H21NO4S.C15H15BrO4S.2CO2/c1-18(2)10-24(33)30-14-22-12-20(26(36-4)16-28(22)39-30)8-7-9-21-13-23-15-31(40-29(23)17-27(21)37-5)25(34)11-19(3)32(35)38-6;1-5-7-22(31)28-13-20-11-18(24(35-3)15-26(20)37-28)8-6-9-19-12-21-14-29(23(32)10-17(2)30(33)34)38-27(21)16-25(19)36-4;1-10(17(20)22-3)6-13(19)16-8-12-7-11(4-5-18)14(21-2)9-15(12)23-16;1-8(15(18)20-3)4-11(17)14-6-9-5-10(16)12(19-2)7-13(9)21-14;2*2-1-3/h12-19H,7-11H2,1-6H3;11-17H,5-10H2,1-4H3,(H,33,34);7-10H,4-6,18H2,1-3H3;5-8H,4H2,1-3H3;;/t19-;17-;10-;8-;;/m0000../s1
• InChIKey: VMSXWFWLFGZKPK-FNBAYSHESA-N
• XLogP: 21.18
• TPSA: 368.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.18
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?

The IUPAC name of (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate (CID 161341639) is (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?

The canonical SMILES for (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is CCCC(=O)c1cc2cc(CCCc3cc4cc(C(=O)C[C@H](C)C(=O)O)sc4cc3OC)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(Br)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(CCCc3cc4cc(C(=O)CC(C)C)sc4cc3OC)c(OC)cc2s1.COC(=O)[C@@H](C)CC(=O)c1cc2cc(CCN)c(OC)cc2s1.O=C=O.O=C=O.

What is the InChIKey of (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?

The InChIKey is VMSXWFWLFGZKPK-FNBAYSHESA-N. The full InChI is InChI=1S/C32H36O6S2.C30H32O6S2.C17H21NO4S.C15H15BrO4S.2CO2/c1-18(2)10-24(33)30-14-22-12-20(26(36-4)16-28(22)39-30)8-7-9-21-13-23-15-31(40-29(23)17-27(21)37-5)25(34)11-19(3)32(35)38-6;1-5-7-22(31)28-13-20-11-18(24(35-3)15-26(20)37-28)8-6-9-19-12-21-14-29(23(32)10-17(2)30(33)34)38-27(21)16-25(19)36-4;1-10(17(20)22-3)6-13(19)16-8-12-7-11(4-5-18)14(21-2)9-15(12)23-16;1-8(15(18)20-3)4-11(17)14-6-9-5-10(16)12(19-2)7-13(9)21-14;2*2-1-3/h12-19H,7-11H2,1-6H3;11-17H,5-10H2,1-4H3,(H,33,34);7-10H,4-6,18H2,1-3H3;5-8H,4H2,1-3H3;;/t19-;17-;10-;8-;;/m0000../s1.

What are the key properties of (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate?

(2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate has a molecular weight of 1928.18 g/mol, XLogP of 21.18, 38 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-(2-butanoyl-6-methoxy-1-benzothiophen-5-yl)propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;bis(carbon dioxide);methyl (2S)-4-[5-(2-aminoethyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate;methyl (2S)-4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;methyl (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-(3-methylbutanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 161341639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).