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

C13H20ClNO2S — CID 65289196

IUPAC6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCc1ccc(Cl)s1
InChIInChI=1S/C13H20ClNO2S/c1-9(13(16)17)4-3-5-10(2)15-8-11-6-7-12(14)18-11/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyGYQMMSQLLDUMCN-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.77
Rot. Bonds8

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

6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid (PubChem CID 65289196) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid
PubChem CID65289196
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCc1ccc(Cl)s1
InChIInChI=1S/C13H20ClNO2S/c1-9(13(16)17)4-3-5-10(2)15-8-11-6-7-12(14)18-11/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyGYQMMSQLLDUMCN-UHFFFAOYSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(5-ethylthiophen-2-yl)methylamino]-2-methylheptanoic acid
CID 65289197
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
CID 112641429
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
CID 65288998
ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
CID 79040384
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103247320
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 29295898
1-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-3-amine
CID 106353765
N-[(5-chlorothiophen-2-yl)methyl]-2-hydroxypropanamide
CID 115140641
N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 43179335
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid (CID 65289196) is 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NCc1ccc(Cl)s1.
What is the InChIKey of 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid?
The InChIKey is GYQMMSQLLDUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-9(13(16)17)4-3-5-10(2)15-8-11-6-7-12(14)18-11/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid?
6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid has a molecular weight of 289.83 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid is sourced from PubChem (CID 65289196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).