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

C19H28N2O2S — CID 130403216

IUPAC2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CC(CNN)=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C19H28N2O2S/c1-18(2)6-5-14-13(9-18)15(17(22)23)16(24-14)12-8-19(3,4)7-11(12)10-21-20/h21H,5-10,20H2,1-4H3,(H,22,23)
InChIKeyOGNJESJPRFOLFG-UHFFFAOYSA-N
MW348.51 g/mol
LogP4.00
Rot. Bonds4

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

2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403216) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403216
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CC(CNN)=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C19H28N2O2S/c1-18(2)6-5-14-13(9-18)15(17(22)23)16(24-14)12-8-19(3,4)7-11(12)10-21-20/h21H,5-10,20H2,1-4H3,(H,22,23)
InChIKeyOGNJESJPRFOLFG-UHFFFAOYSA-N
XLogP4.00
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399314
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-[2-fluoro-4-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403353
2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398929
2-[4-(dimethylamino)-2-(hydrazinylmethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403455
2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403699
2-[4-(hydrazinylmethyl)-2-methoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403498
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[2-(hydrazinylmethyl)-5-(trifluoromethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403821
2-[2-(hydrazinylmethyl)-5-phenoxyphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403715
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403216) is 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CC(CNN)=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is OGNJESJPRFOLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-18(2)6-5-14-13(9-18)15(17(22)23)16(24-14)12-8-19(3,4)7-11(12)10-21-20/h21H,5-10,20H2,1-4H3,(H,22,23).
What are the key properties of 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 348.51 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).