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

C21H27N3O3S — CID 130403238

IUPAC2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CN(C)N)c1
InChIInChI=1S/C21H27N3O3S/c1-12-5-6-14(13(9-12)11-24(4)22)18(25)23-19-17(20(26)27)15-10-21(2,3)8-7-16(15)28-19/h5-6,9H,7-8,10-11,22H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyATHUIEXWBNOGEU-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.83
Rot. Bonds5

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

2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403238) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403238
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CN(C)N)c1
InChIInChI=1S/C21H27N3O3S/c1-12-5-6-14(13(9-12)11-24(4)22)18(25)23-19-17(20(26)27)15-10-21(2,3)8-7-16(15)28-19/h5-6,9H,7-8,10-11,22H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyATHUIEXWBNOGEU-UHFFFAOYSA-N
XLogP3.83
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
5,5-dimethyl-2-[[2-methyl-6-(methylaminomethyl)benzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399327
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-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
5,5-dimethyl-2-[[2-(1-methylazetidin-3-yl)oxybenzoyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399217
2-[[4-(hydrazinylmethyl)-1-methylpyrrole-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403793
2-[[2-[(3R)-1-aminopyrrolidin-3-yl]oxybenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403557
2-[5-[[amino(methyl)amino]methyl]thieno[2,3-b]pyridin-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403647
2-[2-[(dimethylamino)methyl]-6-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399237

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403238) is 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CN(C)N)c1.
What is the InChIKey of 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is ATHUIEXWBNOGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-12-5-6-14(13(9-12)11-24(4)22)18(25)23-19-17(20(26)27)15-10-21(2,3)8-7-16(15)28-19/h5-6,9H,7-8,10-11,22H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[amino(methyl)amino]methyl]-4-methylbenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).