4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid

C34H24FNO3S — CID 176772003

IUPAC4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3scc(Cc4cc(F)c5ccccc5c4)c23)cc1
InChIInChI=1S/C34H24FNO3S/c35-30-16-22(14-25-8-4-5-9-28(25)30)15-27-20-40-31-18-26(23-6-2-1-3-7-23)17-29(32(27)31)33(37)36-19-21-10-12-24(13-11-21)34(38)39/h1-14,16-18,20H,15,19H2,(H,36,37)(H,38,39)
InChIKeyXHNMPGYCNQDDCX-UHFFFAOYSA-N
MW545.64 g/mol
LogP8.08
Rot. Bonds7

About 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772003) has the molecular formula C34H24FNO3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176772003
Molecular FormulaC34H24FNO3S
Molecular Weight545.64 g/mol
Exact Mass545.15
IUPAC Name4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3scc(Cc4cc(F)c5ccccc5c4)c23)cc1
InChIInChI=1S/C34H24FNO3S/c35-30-16-22(14-25-8-4-5-9-28(25)30)15-27-20-40-31-18-26(23-6-2-1-3-7-23)17-29(32(27)31)33(37)36-19-21-10-12-24(13-11-21)34(38)39/h1-14,16-18,20H,15,19H2,(H,36,37)(H,38,39)
InChIKeyXHNMPGYCNQDDCX-UHFFFAOYSA-N
XLogP8.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid
CID 176773198
4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176773308
4-[[[3-[(3-fluoronaphthalen-2-yl)methyl]-6-(4-fluorophenyl)-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772158
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylimidazo[1,5-a]pyridine-8-carbonyl]amino]methyl]benzoic acid
CID 176771943
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066
4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-ylpyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176771481
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
4-[[[3-(3-chlorophenyl)sulfanyl-1-methyl-6-phenylindole-4-carbonyl]amino]methyl]benzoic acid
CID 176773175

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid (CID 176772003) is 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3scc(Cc4cc(F)c5ccccc5c4)c23)cc1.
What is the InChIKey of 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is XHNMPGYCNQDDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FNO3S/c35-30-16-22(14-25-8-4-5-9-28(25)30)15-27-20-40-31-18-26(23-6-2-1-3-7-23)17-29(32(27)31)33(37)36-19-21-10-12-24(13-11-21)34(38)39/h1-14,16-18,20H,15,19H2,(H,36,37)(H,38,39).
What are the key properties of 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 545.64 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(4-fluoronaphthalen-2-yl)methyl]-6-phenyl-1-benzothiophene-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).