2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid

C18H12F5NO4S2 — CID 11634089

IUPAC2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(SC(F)(F)C(F)F)s1
InChIInChI=1S/C18H12F5NO4S2/c1-7-8(5-14(26)27)9-4-12(25)10(19)6-11(9)24(7)16(28)13-2-3-15(29-13)30-18(22,23)17(20)21/h2-4,6,17,25H,5H2,1H3,(H,26,27)
InChIKeyNXCNQULHHNOQRY-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.12
Rot. Bonds6

About 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid

2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid (PubChem CID 11634089) has the molecular formula C18H12F5NO4S2 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid
PubChem CID11634089
Molecular FormulaC18H12F5NO4S2
Molecular Weight465.42 g/mol
Exact Mass465.01
IUPAC Name2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(SC(F)(F)C(F)F)s1
InChIInChI=1S/C18H12F5NO4S2/c1-7-8(5-14(26)27)9-4-12(25)10(19)6-11(9)24(7)16(28)13-2-3-15(29-13)30-18(22,23)17(20)21/h2-4,6,17,25H,5H2,1H3,(H,26,27)
InChIKeyNXCNQULHHNOQRY-UHFFFAOYSA-N
XLogP5.12
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid (CID 11634089) is 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(SC(F)(F)C(F)F)s1.
What is the InChIKey of 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?
The InChIKey is NXCNQULHHNOQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO4S2/c1-7-8(5-14(26)27)9-4-12(25)10(19)6-11(9)24(7)16(28)13-2-3-15(29-13)30-18(22,23)17(20)21/h2-4,6,17,25H,5H2,1H3,(H,26,27).
What are the key properties of 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid?
2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid has a molecular weight of 465.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid is sourced from PubChem (CID 11634089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).