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

C20H28N2O3S — CID 145031457

IUPAC2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(CN(C)N)c(C2SC3=C(CC(C)(C)CC3)C2C(=O)O)c1
InChIInChI=1S/C20H28N2O3S/c1-20(2)8-7-16-15(10-20)17(19(23)24)18(26-16)14-9-13(25-4)6-5-12(14)11-22(3)21/h5-6,9,17-18H,7-8,10-11,21H2,1-4H3,(H,23,24)
InChIKeyVVROKIXOLPDXTH-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.95
Rot. Bonds5

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

2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031457) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid
PubChem CID145031457
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(CN(C)N)c(C2SC3=C(CC(C)(C)CC3)C2C(=O)O)c1
InChIInChI=1S/C20H28N2O3S/c1-20(2)8-7-16-15(10-20)17(19(23)24)18(26-16)14-9-13(25-4)6-5-12(14)11-22(3)21/h5-6,9,17-18H,7-8,10-11,21H2,1-4H3,(H,23,24)
InChIKeyVVROKIXOLPDXTH-UHFFFAOYSA-N
XLogP3.95
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid (CID 145031457) is 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid is COc1ccc(CN(C)N)c(C2SC3=C(CC(C)(C)CC3)C2C(=O)O)c1.
What is the InChIKey of 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid?
The InChIKey is VVROKIXOLPDXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-20(2)8-7-16-15(10-20)17(19(23)24)18(26-16)14-9-13(25-4)6-5-12(14)11-22(3)21/h5-6,9,17-18H,7-8,10-11,21H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid?
2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid has a molecular weight of 376.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[amino(methyl)amino]methyl]-5-methoxyphenyl]-5,5-dimethyl-3,4,6,7-tetrahydro-2H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).