2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C25H26FNO2S — CID 130399399

IUPAC2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(NCc2ccc(-c3sc4c(c3C(=O)O)CC(C)(C)CC4)c(F)c2)cc1
InChIInChI=1S/C25H26FNO2S/c1-15-4-7-17(8-5-15)27-14-16-6-9-18(20(26)12-16)23-22(24(28)29)19-13-25(2,3)11-10-21(19)30-23/h4-9,12,27H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyJQCCCVKMPJSEMW-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.69
Rot. Bonds5

About 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399399) has the molecular formula C25H26FNO2S and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399399
Molecular FormulaC25H26FNO2S
Molecular Weight423.55 g/mol
Exact Mass423.17
IUPAC Name2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(NCc2ccc(-c3sc4c(c3C(=O)O)CC(C)(C)CC4)c(F)c2)cc1
InChIInChI=1S/C25H26FNO2S/c1-15-4-7-17(8-5-15)27-14-16-6-9-18(20(26)12-16)23-22(24(28)29)19-13-25(2,3)11-10-21(19)30-23/h4-9,12,27H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyJQCCCVKMPJSEMW-UHFFFAOYSA-N
XLogP6.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138671622
4-[5-[(3-Fluorophenyl)carbamoyl]thiophen-2-yl]benzoic acid
CID 177642282
KSC-242-106-A5Cl5
CID 53470433
KSC-242-106-A5Cl4
CID 53470435
4-[[Cyclohexyl-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid
CID 66778215
4-[[Cyclohexyl-[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]amino]benzoic acid
CID 66778712
3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67184527
3-[2-[[3-(Trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67187092
4-[(Cyclohexyl{2-ethyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl}methyl)amino]benzoic acid
CID 68508107
4-[(Cyclohexyl{3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}methyl)amino]benzoic acid
CID 68512130
4-[(Cyclohexyl{2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl}methyl)amino]benzoic acid
CID 68515485
4-[4-[(2,6-Difluorobenzoyl)amino]phenyl]-5-methylthiophene-2-carboxylic acid
CID 69285824

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399399) is 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1ccc(NCc2ccc(-c3sc4c(c3C(=O)O)CC(C)(C)CC4)c(F)c2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is JQCCCVKMPJSEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO2S/c1-15-4-7-17(8-5-15)27-14-16-6-9-18(20(26)12-16)23-22(24(28)29)19-13-25(2,3)11-10-21(19)30-23/h4-9,12,27H,10-11,13-14H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 423.55 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(4-methylanilino)methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).