3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid

C62H59F2N3O2S2 — CID 89196859

IUPAC3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid
SMILESCCCCCCC1=C(c2cc(CCCCCC)c(CC(C#N)C(=O)O)s2)SC(c2cc(N(c3ccc(F)cc3)c3cccc4ccccc34)cc(N(c3ccc(F)cc3)c3cccc4ccccc34)c2)C1
InChIInChI=1S/C62H59F2N3O2S2/c1-3-5-7-9-19-44-37-60(70-58(44)39-47(41-65)62(68)69)61-45(20-10-8-6-4-2)38-59(71-61)46-35-52(66(50-31-27-48(63)28-32-50)56-25-15-21-42-17-11-13-23-54(42)56)40-53(36-46)67(51-33-29-49(64)30-34-51)57-26-16-22-43-18-12-14-24-55(43)57/h11-18,21-37,40,47,59H,3-10,19-20,38-39H2,1-2H3,(H,68,69)
InChIKeyXCEDOXOZTJIYAW-UHFFFAOYSA-N
MW980.30 g/mol
LogP18.72
Rot. Bonds21

About 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid

3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid (PubChem CID 89196859) has the molecular formula C62H59F2N3O2S2 and a molecular weight of 980.30 g/mol. Its IUPAC name is 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid.

Molecular Properties

Compound Name3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid
PubChem CID89196859
Molecular FormulaC62H59F2N3O2S2
Molecular Weight980.30 g/mol
Exact Mass979.40
IUPAC Name3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid
SMILESCCCCCCC1=C(c2cc(CCCCCC)c(CC(C#N)C(=O)O)s2)SC(c2cc(N(c3ccc(F)cc3)c3cccc4ccccc34)cc(N(c3ccc(F)cc3)c3cccc4ccccc34)c2)C1
InChIInChI=1S/C62H59F2N3O2S2/c1-3-5-7-9-19-44-37-60(70-58(44)39-47(41-65)62(68)69)61-45(20-10-8-6-4-2)38-59(71-61)46-35-52(66(50-31-27-48(63)28-32-50)56-25-15-21-42-17-11-13-23-54(42)56)40-53(36-46)67(51-33-29-49(64)30-34-51)57-26-16-22-43-18-12-14-24-55(43)57/h11-18,21-37,40,47,59H,3-10,19-20,38-39H2,1-2H3,(H,68,69)
InChIKeyXCEDOXOZTJIYAW-UHFFFAOYSA-N
XLogP18.72
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.30
LogP ≤ 518.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid?
The IUPAC name of 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid (CID 89196859) is 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid.
What is the SMILES notation for 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid?
The canonical SMILES for 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid is CCCCCCC1=C(c2cc(CCCCCC)c(CC(C#N)C(=O)O)s2)SC(c2cc(N(c3ccc(F)cc3)c3cccc4ccccc34)cc(N(c3ccc(F)cc3)c3cccc4ccccc34)c2)C1.
What is the InChIKey of 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid?
The InChIKey is XCEDOXOZTJIYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59F2N3O2S2/c1-3-5-7-9-19-44-37-60(70-58(44)39-47(41-65)62(68)69)61-45(20-10-8-6-4-2)38-59(71-61)46-35-52(66(50-31-27-48(63)28-32-50)56-25-15-21-42-17-11-13-23-54(42)56)40-53(36-46)67(51-33-29-49(64)30-34-51)57-26-16-22-43-18-12-14-24-55(43)57/h11-18,21-37,40,47,59H,3-10,19-20,38-39H2,1-2H3,(H,68,69).
What are the key properties of 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid?
3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid has a molecular weight of 980.30 g/mol, XLogP of 18.72, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3,5-bis(4-fluoro-N-naphthalen-1-ylanilino)phenyl]-4-hexyl-2,3-dihydrothiophen-5-yl]-3-hexylthiophen-2-yl]-2-cyanopropanoic acid is sourced from PubChem (CID 89196859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).