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

C23H29N3O3S — CID 130240794

IUPAC2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCCC4=O)cc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C23H29N3O3S/c1-23(2)9-8-18-17(12-23)20(22(28)29)21(30-18)16-7-6-15(11-14(16)13-25-24)26-10-4-3-5-19(26)27/h6-7,11,25H,3-5,8-10,12-13,24H2,1-2H3,(H,28,29)
InChIKeyNPXMAYYQVSVUKT-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.11
Rot. Bonds5

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

2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240794) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130240794
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCCC4=O)cc3CNN)c(C(=O)O)c2C1
InChIInChI=1S/C23H29N3O3S/c1-23(2)9-8-18-17(12-23)20(22(28)29)21(30-18)16-7-6-15(11-14(16)13-25-24)26-10-4-3-5-19(26)27/h6-7,11,25H,3-5,8-10,12-13,24H2,1-2H3,(H,28,29)
InChIKeyNPXMAYYQVSVUKT-UHFFFAOYSA-N
XLogP4.11
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.11
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-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240794) is 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccc(N4CCCCC4=O)cc3CNN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is NPXMAYYQVSVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-23(2)9-8-18-17(12-23)20(22(28)29)21(30-18)16-7-6-15(11-14(16)13-25-24)26-10-4-3-5-19(26)27/h6-7,11,25H,3-5,8-10,12-13,24H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydrazinylmethyl)-4-(2-oxopiperidin-1-yl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).