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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Related Compounds

3-[5-[(4-methylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343257
3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343271
4-[3-[(4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 26158821
N-[2-(aminomethyl)-1-benzothiophen-5-yl]acetamide
CID 119087583
5-[3-[(4-fluorophenyl)carbamoyl]anilino]-5-oxopentanoic acid
CID 26158966
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
(E)-3-[5-[(4-tert-butylbenzoyl)amino]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 155343256
N-(4-fluorophenyl)-3,5-dihydroxybenzamide
CID 103891338
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955364
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357

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).