3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid

C18H14FNO3S — CID 155343353

IUPAC3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(NC(=O)c3ccc(F)cc3)ccc2s1
InChIInChI=1S/C18H14FNO3S/c19-13-3-1-11(2-4-13)18(23)20-14-5-7-16-12(9-14)10-15(24-16)6-8-17(21)22/h1-5,7,9-10H,6,8H2,(H,20,23)(H,21,22)
InChIKeyRHGRNHOXONPTMH-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.31
Rot. Bonds5

About 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid

3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid (PubChem CID 155343353) has the molecular formula C18H14FNO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
PubChem CID155343353
Molecular FormulaC18H14FNO3S
Molecular Weight343.38 g/mol
Exact Mass343.07
IUPAC Name3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(NC(=O)c3ccc(F)cc3)ccc2s1
InChIInChI=1S/C18H14FNO3S/c19-13-3-1-11(2-4-13)18(23)20-14-5-7-16-12(9-14)10-15(24-16)6-8-17(21)22/h1-5,7,9-10H,6,8H2,(H,20,23)(H,21,22)
InChIKeyRHGRNHOXONPTMH-UHFFFAOYSA-N
XLogP4.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid (CID 155343353) is 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid is O=C(O)CCc1cc2cc(NC(=O)c3ccc(F)cc3)ccc2s1.
What is the InChIKey of 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
The InChIKey is RHGRNHOXONPTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S/c19-13-3-1-11(2-4-13)18(23)20-14-5-7-16-12(9-14)10-15(24-16)6-8-17(21)22/h1-5,7,9-10H,6,8H2,(H,20,23)(H,21,22).
What are the key properties of 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid?
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid is sourced from PubChem (CID 155343353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).