2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H21FN2O3S — CID 130240516

IUPAC2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)c3cccc(F)c3CN)c(C(=O)O)c2C1
InChIInChI=1S/C19H21FN2O3S/c1-19(2)7-6-14-11(8-19)15(18(24)25)17(26-14)22-16(23)10-4-3-5-13(20)12(10)9-21/h3-5H,6-9,21H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyKALBKPPUXFYSQB-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.81
Rot. Bonds4

About 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240516) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130240516
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(NC(=O)c3cccc(F)c3CN)c(C(=O)O)c2C1
InChIInChI=1S/C19H21FN2O3S/c1-19(2)7-6-14-11(8-19)15(18(24)25)17(26-14)22-16(23)10-4-3-5-13(20)12(10)9-21/h3-5H,6-9,21H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyKALBKPPUXFYSQB-UHFFFAOYSA-N
XLogP3.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[[2-(hydrazinylmethyl)pyridine-3-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403499
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399107
2-[[2-[(3R)-1-aminopyrrolidin-3-yl]oxybenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403557
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403238
5,5-dimethyl-2-[[2-(1-methylazetidin-3-yl)oxybenzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399217
2-[[2-[[amino(methyl)amino]methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403673
2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399341
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-[[4-(hydrazinylmethyl)-1-methylpyrrole-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403793
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240516) is 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(NC(=O)c3cccc(F)c3CN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is KALBKPPUXFYSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-19(2)7-6-14-11(8-19)15(18(24)25)17(26-14)22-16(23)10-4-3-5-13(20)12(10)9-21/h3-5H,6-9,21H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).