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

C20H24N2O3S — CID 130399107

IUPAC5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)c1
InChIInChI=1S/C20H24N2O3S/c1-20(2)8-7-15-14(10-20)16(19(24)25)18(26-15)22-17(23)13-6-4-5-12(9-13)11-21-3/h4-6,9,21H,7-8,10-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyIIRWBICOPJFJFU-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.93
Rot. Bonds5

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

5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399107) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399107
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)c1
InChIInChI=1S/C20H24N2O3S/c1-20(2)8-7-15-14(10-20)16(19(24)25)18(26-15)22-17(23)13-6-4-5-12(9-13)11-21-3/h4-6,9,21H,7-8,10-11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyIIRWBICOPJFJFU-UHFFFAOYSA-N
XLogP3.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
2-[[4-(hydrazinylmethyl)-1-methylpyrrole-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403793
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
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-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
5,5-dimethyl-2-[2-(methylaminomethyl)-6-phenylphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399174
2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403238
2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
CID 139396783
2-[3-(anilinomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031635
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399202
2-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399341

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399107) is 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)c1.
What is the InChIKey of 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is IIRWBICOPJFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-20(2)8-7-15-14(10-20)16(19(24)25)18(26-15)22-17(23)13-6-4-5-12(9-13)11-21-3/h4-6,9,21H,7-8,10-11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[3-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).