4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid

C23H18FNO2S — CID 68960030

IUPAC4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
SMILESO=C(O)c1ccc(CCc2csc3ccccc23)cc1Nc1ccc(F)cc1
InChIInChI=1S/C23H18FNO2S/c24-17-8-10-18(11-9-17)25-21-13-15(6-12-20(21)23(26)27)5-7-16-14-28-22-4-2-1-3-19(16)22/h1-4,6,8-14,25H,5,7H2,(H,26,27)
InChIKeyJHKYXOSZWDDDNH-UHFFFAOYSA-N
MW391.47 g/mol
LogP6.27
Rot. Bonds6

About 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid

4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid (PubChem CID 68960030) has the molecular formula C23H18FNO2S and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
PubChem CID68960030
Molecular FormulaC23H18FNO2S
Molecular Weight391.47 g/mol
Exact Mass391.10
IUPAC Name4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
SMILESO=C(O)c1ccc(CCc2csc3ccccc23)cc1Nc1ccc(F)cc1
InChIInChI=1S/C23H18FNO2S/c24-17-8-10-18(11-9-17)25-21-13-15(6-12-20(21)23(26)27)5-7-16-14-28-22-4-2-1-3-19(16)22/h1-4,6,8-14,25H,5,7H2,(H,26,27)
InChIKeyJHKYXOSZWDDDNH-UHFFFAOYSA-N
XLogP6.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1-benzothiophen-3-yl)ethenylamino]-2-(4-fluoroanilino)benzoic acid
CID 89323357
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
CID 68957993
2-(1-benzothiophen-3-ylamino)benzoic acid
CID 125468623
2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid
CID 44571285
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
N-[(4-fluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 17173127
2-(1-benzothiophen-3-yl)-1-(2-chloro-4-fluorophenyl)ethanone
CID 63738108
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
1-(1-benzothiophen-3-yl)-3-(2,4-difluorophenyl)propan-2-one
CID 64559645
4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
CID 68962164
N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112838091

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
The IUPAC name of 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid (CID 68960030) is 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid.
What is the SMILES notation for 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
The canonical SMILES for 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid is O=C(O)c1ccc(CCc2csc3ccccc23)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
The InChIKey is JHKYXOSZWDDDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO2S/c24-17-8-10-18(11-9-17)25-21-13-15(6-12-20(21)23(26)27)5-7-16-14-28-22-4-2-1-3-19(16)22/h1-4,6,8-14,25H,5,7H2,(H,26,27).
What are the key properties of 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid is sourced from PubChem (CID 68960030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).