6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid

C12H16ClNO3S — CID 54874852

IUPAC6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)CCCCC(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-14(8-9-6-7-10(13)18-9)11(15)4-2-3-5-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeySSKDRNIWTWMEBF-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.00
Rot. Bonds7

About 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid

6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid (PubChem CID 54874852) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
PubChem CID54874852
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)CCCCC(=O)O
InChIInChI=1S/C12H16ClNO3S/c1-14(8-9-6-7-10(13)18-9)11(15)4-2-3-5-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeySSKDRNIWTWMEBF-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.00
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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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
7-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]heptanoic acid
CID 61440245
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
4-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]butanoic acid
CID 54875156
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2-methylpropoxy)propanamide
CID 86985635
N-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
CID 54869433
2-(4-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 78792244
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid (CID 54874852) is 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid is CN(Cc1ccc(Cl)s1)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid?
The InChIKey is SSKDRNIWTWMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-14(8-9-6-7-10(13)18-9)11(15)4-2-3-5-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid?
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid has a molecular weight of 289.78 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54874852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).