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

C20H27N3O2S — CID 130403455

IUPAC2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)c1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CNN)c1
InChIInChI=1S/C20H27N3O2S/c1-20(2)8-7-16-15(10-20)17(19(24)25)18(26-16)14-6-5-13(23(3)4)9-12(14)11-22-21/h5-6,9,22H,7-8,10-11,21H2,1-4H3,(H,24,25)
InChIKeyRHVXMKDLBCAYOA-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.66
Rot. Bonds5

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

2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403455) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403455
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)c1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CNN)c1
InChIInChI=1S/C20H27N3O2S/c1-20(2)8-7-16-15(10-20)17(19(24)25)18(26-16)14-6-5-13(23(3)4)9-12(14)11-22-21/h5-6,9,22H,7-8,10-11,21H2,1-4H3,(H,24,25)
InChIKeyRHVXMKDLBCAYOA-UHFFFAOYSA-N
XLogP3.66
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403455) is 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)c1ccc(-c2sc3c(c2C(=O)O)CC(C)(C)CC3)c(CNN)c1.
What is the InChIKey of 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is RHVXMKDLBCAYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-20(2)8-7-16-15(10-20)17(19(24)25)18(26-16)14-6-5-13(23(3)4)9-12(14)11-22-21/h5-6,9,22H,7-8,10-11,21H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 373.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).