trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid

C31H30O10S2 — CID 139531663

About trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 139531663) has the molecular formula C31H30O10S2 and a molecular weight of 626.71 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
• PubChem CID: 139531663
• Molecular Formula: C31H30O10S2
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.13
• IUPAC Name: trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc2sc(C(=O)C[C@@H](C)C(=O)O)cc2cc1OCCCOc1cc2cc(C(=O)[C@@H]3C[C@H]3C(=O)O)sc2cc1OC
• InChI: InChI=1S/C31H30O10S2/c1-15(30(34)35)7-20(32)27-10-16-8-23(21(38-2)13-25(16)42-27)40-5-4-6-41-24-9-17-11-28(43-26(17)14-22(24)39-3)29(33)18-12-19(18)31(36)37/h8-11,13-15,18-19H,4-7,12H2,1-3H3,(H,34,35)(H,36,37)/t15-,18-,19-/m1/s1
• InChIKey: AEXHILYDMJGXNL-ATZDWAIDSA-N
• XLogP: 6.18
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (CID 139531663) is trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc2sc(C(=O)C[C@@H](C)C(=O)O)cc2cc1OCCCOc1cc2cc(C(=O)[C@@H]3C[C@H]3C(=O)O)sc2cc1OC.

What is the InChIKey of trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The InChIKey is AEXHILYDMJGXNL-ATZDWAIDSA-N. The full InChI is InChI=1S/C31H30O10S2/c1-15(30(34)35)7-20(32)27-10-16-8-23(21(38-2)13-25(16)42-27)40-5-4-6-41-24-9-17-11-28(43-26(17)14-22(24)39-3)29(33)18-12-19(18)31(36)37/h8-11,13-15,18-19H,4-7,12H2,1-3H3,(H,34,35)(H,36,37)/t15-,18-,19-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 626.71 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139531663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).