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

C13H18N2O4S — CID 43528494

IUPAC6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid
SMILESCN(Cc1ccsc1)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-15(8-10-6-7-20-9-10)13(19)14-11(16)4-2-3-5-12(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyUDBLHQSHYQNIFS-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.06
Rot. Bonds7

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

6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid (PubChem CID 43528494) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid
PubChem CID43528494
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid
SMILESCN(Cc1ccsc1)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-15(8-10-6-7-20-9-10)13(19)14-11(16)4-2-3-5-12(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyUDBLHQSHYQNIFS-UHFFFAOYSA-N
XLogP2.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
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 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid (CID 43528494) is 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid is CN(Cc1ccsc1)C(=O)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid?
The InChIKey is UDBLHQSHYQNIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-15(8-10-6-7-20-9-10)13(19)14-11(16)4-2-3-5-12(17)18/h6-7,9H,2-5,8H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid?
6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 43528494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).