6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid

C12H17NO3S — CID 43527977

IUPAC6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid
SMILESCN(Cc1ccsc1)C(=O)CCCCC(=O)O
InChIInChI=1S/C12H17NO3S/c1-13(8-10-6-7-17-9-10)11(14)4-2-3-5-12(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyIEXLLTRHHVPQLB-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.35
Rot. Bonds7

About 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid

6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid (PubChem CID 43527977) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid
PubChem CID43527977
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid
SMILESCN(Cc1ccsc1)C(=O)CCCCC(=O)O
InChIInChI=1S/C12H17NO3S/c1-13(8-10-6-7-17-9-10)11(14)4-2-3-5-12(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyIEXLLTRHHVPQLB-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid (CID 43527977) is 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid is CN(Cc1ccsc1)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid?
The InChIKey is IEXLLTRHHVPQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-13(8-10-6-7-17-9-10)11(14)4-2-3-5-12(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid?
6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(thiophen-3-ylmethyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 43527977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).