2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid

C16H21NO3S — CID 91904114

IUPAC2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid
SMILESCC1CCN(CC1)C(=O)C2=CC3=C(S2)CCC(C3)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10-4-6-17(7-5-10)15(18)14-9-12-8-11(16(19)20)2-3-13(12)21-14/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyRSEQDGKFLASNOJ-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid

2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid (PubChem CID 91904114) has the molecular formula C16H21NO3S and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid
PubChem CID91904114
Molecular FormulaC16H21NO3S
Molecular Weight307.40 g/mol
Exact Mass307.12
IUPAC Name2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid
SMILESCC1CCN(CC1)C(=O)C2=CC3=C(S2)CCC(C3)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10-4-6-17(7-5-10)15(18)14-9-12-8-11(16(19)20)2-3-13(12)21-14/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyRSEQDGKFLASNOJ-UHFFFAOYSA-N
XLogP2.90
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity420

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid (CID 91904114) is 2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid is CC1CCN(CC1)C(=O)C2=CC3=C(S2)CCC(C3)C(=O)O.
What is the InChIKey of 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid?
The InChIKey is RSEQDGKFLASNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-4-6-17(7-5-10)15(18)14-9-12-8-11(16(19)20)2-3-13(12)21-14/h9-11H,2-8H2,1H3,(H,19,20).
What are the key properties of 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid?
2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid has a molecular weight of 307.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 91904114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).