3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid

C24H28FNO4S2 — CID 68745054

IUPAC3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid
SMILESCc1c(S(=O)(=O)CCCNCCCc2ccc(CCC(=O)O)cc2)sc2ccc(F)cc12
InChIInChI=1S/C24H28FNO4S2/c1-17-21-16-20(25)10-11-22(21)31-24(17)32(29,30)15-3-14-26-13-2-4-18-5-7-19(8-6-18)9-12-23(27)28/h5-8,10-11,16,26H,2-4,9,12-15H2,1H3,(H,27,28)
InChIKeySCUWCQUYAYOZLH-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.75
Rot. Bonds12

About 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid

3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid (PubChem CID 68745054) has the molecular formula C24H28FNO4S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid
PubChem CID68745054
Molecular FormulaC24H28FNO4S2
Molecular Weight477.62 g/mol
Exact Mass477.14
IUPAC Name3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid
SMILESCc1c(S(=O)(=O)CCCNCCCc2ccc(CCC(=O)O)cc2)sc2ccc(F)cc12
InChIInChI=1S/C24H28FNO4S2/c1-17-21-16-20(25)10-11-22(21)31-24(17)32(29,30)15-3-14-26-13-2-4-18-5-7-19(8-6-18)9-12-23(27)28/h5-8,10-11,16,26H,2-4,9,12-15H2,1H3,(H,27,28)
InChIKeySCUWCQUYAYOZLH-UHFFFAOYSA-N
XLogP4.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid (CID 68745054) is 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid is Cc1c(S(=O)(=O)CCCNCCCc2ccc(CCC(=O)O)cc2)sc2ccc(F)cc12.
What is the InChIKey of 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid?
The InChIKey is SCUWCQUYAYOZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4S2/c1-17-21-16-20(25)10-11-22(21)31-24(17)32(29,30)15-3-14-26-13-2-4-18-5-7-19(8-6-18)9-12-23(27)28/h5-8,10-11,16,26H,2-4,9,12-15H2,1H3,(H,27,28).
What are the key properties of 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid?
3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid has a molecular weight of 477.62 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]propyl]phenyl]propanoic acid is sourced from PubChem (CID 68745054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).