trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid

C31H29FO10S2 — CID 139531960

About trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 139531960) has the molecular formula C31H29FO10S2 and a molecular weight of 644.70 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
• PubChem CID: 139531960
• Molecular Formula: C31H29FO10S2
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.12
• IUPAC Name: trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)[C@@H]3C[C@H]3C(=O)O)cc2c1F
• InChI: InChI=1S/C31H29FO10S2/c1-14(30(35)36)7-19(33)25-9-15-8-20(39-2)21(12-23(15)43-25)41-5-4-6-42-29-22(40-3)13-24-18(27(29)32)11-26(44-24)28(34)16-10-17(16)31(37)38/h8-9,11-14,16-17H,4-7,10H2,1-3H3,(H,35,36)(H,37,38)/t14?,16-,17-/m1/s1
• InChIKey: HDMADKVNLYOKCM-VNCLPFQGSA-N
• XLogP: 6.32
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	6.32
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-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (CID 139531960) is trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc2cc(C(=O)CC(C)C(=O)O)sc2cc1OCCCOc1c(OC)cc2sc(C(=O)[C@@H]3C[C@H]3C(=O)O)cc2c1F.

What is the InChIKey of trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The InChIKey is HDMADKVNLYOKCM-VNCLPFQGSA-N. The full InChI is InChI=1S/C31H29FO10S2/c1-14(30(35)36)7-19(33)25-9-15-8-20(39-2)21(12-23(15)43-25)41-5-4-6-42-29-22(40-3)13-24-18(27(29)32)11-26(44-24)28(34)16-10-17(16)31(37)38/h8-9,11-14,16-17H,4-7,10H2,1-3H3,(H,35,36)(H,37,38)/t14?,16-,17-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 644.70 g/mol, XLogP of 6.32, 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-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139531960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).