5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H28N2O3S — CID 130399231

IUPAC5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC[C@H]1CCCCN1C(=O)c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H28N2O3S/c1-19(2)8-7-14-13(10-19)15(18(23)24)16(25-14)17(22)21-9-5-4-6-12(21)11-20-3/h12,20H,4-11H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyTXNFFVRQDNNIQB-GFCCVEGCSA-N
MW364.51 g/mol
LogP3.18
Rot. Bonds4

About 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399231) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399231
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC[C@H]1CCCCN1C(=O)c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H28N2O3S/c1-19(2)8-7-14-13(10-19)15(18(23)24)16(25-14)17(22)21-9-5-4-6-12(21)11-20-3/h12,20H,4-11H2,1-3H3,(H,23,24)/t12-/m1/s1
InChIKeyTXNFFVRQDNNIQB-GFCCVEGCSA-N
XLogP3.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403562
5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399258
2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403593
5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399080
2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399314
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
[2-(methylaminomethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79808516
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 80537519
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)-2-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399202

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399231) is 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNC[C@H]1CCCCN1C(=O)c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is TXNFFVRQDNNIQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-19(2)8-7-14-13(10-19)15(18(23)24)16(25-14)17(22)21-9-5-4-6-12(21)11-20-3/h12,20H,4-11H2,1-3H3,(H,23,24)/t12-/m1/s1.
What are the key properties of 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 364.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).