5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C17H24N2O3S — CID 130398918

IUPAC5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CCN(C(=O)c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2)5-4-12-11(10-17)13(16(21)22)14(23-12)15(20)19-8-6-18(3)7-9-19/h4-10H2,1-3H3,(H,21,22)
InChIKeyVRNPZBTXVMMAJH-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.35
Rot. Bonds2

About 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398918) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398918
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CCN(C(=O)c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1
InChIInChI=1S/C17H24N2O3S/c1-17(2)5-4-12-11(10-17)13(16(21)22)14(23-12)15(20)19-8-6-18(3)7-9-19/h4-10H2,1-3H3,(H,21,22)
InChIKeyVRNPZBTXVMMAJH-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398918) is 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CCN(C(=O)c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is VRNPZBTXVMMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2)5-4-12-11(10-17)13(16(21)22)14(23-12)15(20)19-8-6-18(3)7-9-19/h4-10H2,1-3H3,(H,21,22).
What are the key properties of 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).