4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate

C14H21NO3S — CID 91704817

IUPAC4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)c1cccs1
InChIInChI=1S/C14H21NO3S/c1-11(2)6-4-8-18-13(16)10-15(3)14(17)12-7-5-9-19-12/h5,7,9,11H,4,6,8,10H2,1-3H3
InChIKeyAMMJBQUSLZXEPF-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.80
Rot. Bonds7

About 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate

4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate (PubChem CID 91704817) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
PubChem CID91704817
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate
SMILESCC(C)CCCOC(=O)CN(C)C(=O)c1cccs1
InChIInChI=1S/C14H21NO3S/c1-11(2)6-4-8-18-13(16)10-15(3)14(17)12-7-5-9-19-12/h5,7,9,11H,4,6,8,10H2,1-3H3
InChIKeyAMMJBQUSLZXEPF-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate?
The IUPAC name of 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate (CID 91704817) is 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate?
The canonical SMILES for 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate is CC(C)CCCOC(=O)CN(C)C(=O)c1cccs1.
What is the InChIKey of 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate?
The InChIKey is AMMJBQUSLZXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(2)6-4-8-18-13(16)10-15(3)14(17)12-7-5-9-19-12/h5,7,9,11H,4,6,8,10H2,1-3H3.
What are the key properties of 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate?
4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate has a molecular weight of 283.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[methyl(thiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 91704817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).