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

C31H26F2O10S2 — CID 139547025

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

trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 139547025) has the molecular formula C31H26F2O10S2 and a molecular weight of 660.67 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
• PubChem CID: 139547025
• Molecular Formula: C31H26F2O10S2
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.09
• IUPAC Name: trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc2sc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)[C@@H]3C[C@H]3C(=O)O)cc2c1F
• InChI: InChI=1S/C31H26F2O10S2/c1-40-18-10-20-16(8-22(44-20)26(34)12-6-14(12)30(36)37)24(32)28(18)42-4-3-5-43-29-19(41-2)11-21-17(25(29)33)9-23(45-21)27(35)13-7-15(13)31(38)39/h8-15H,3-7H2,1-2H3,(H,36,37)(H,38,39)/t12-,13+,14-,15+
• InChIKey: WRLZGPGZZBFINO-NMWPEEMBSA-N
• XLogP: 6.07
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	6.07
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-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (CID 139547025) is trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc2sc(C(=O)[C@H]3C[C@@H]3C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)[C@@H]3C[C@H]3C(=O)O)cc2c1F.

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

The InChIKey is WRLZGPGZZBFINO-NMWPEEMBSA-N. The full InChI is InChI=1S/C31H26F2O10S2/c1-40-18-10-20-16(8-22(44-20)26(34)12-6-14(12)30(36)37)24(32)28(18)42-4-3-5-43-29-19(41-2)11-21-17(25(29)33)9-23(45-21)27(35)13-7-15(13)31(38)39/h8-15H,3-7H2,1-2H3,(H,36,37)(H,38,39)/t12-,13+,14-,15+.

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

trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 660.67 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139547025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).