2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid

C13H20N2O2S2 — CID 106324613

IUPAC2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCN2CCSCC2)s1
InChIInChI=1S/C13H20N2O2S2/c16-13(17)9-11-1-2-12(19-11)10-14-3-4-15-5-7-18-8-6-15/h1-2,14H,3-10H2,(H,16,17)
InChIKeyPDBFBDNUYAORDF-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.51
Rot. Bonds7

About 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 106324613) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID106324613
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCN2CCSCC2)s1
InChIInChI=1S/C13H20N2O2S2/c16-13(17)9-11-1-2-12(19-11)10-14-3-4-15-5-7-18-8-6-15/h1-2,14H,3-10H2,(H,16,17)
InChIKeyPDBFBDNUYAORDF-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82886267
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
6-[(2-thiomorpholin-4-ylethylamino)methyl]pyridine-2-carboxylic acid
CID 106325986
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid (CID 106324613) is 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCCN2CCSCC2)s1.
What is the InChIKey of 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is PDBFBDNUYAORDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c16-13(17)9-11-1-2-12(19-11)10-14-3-4-15-5-7-18-8-6-15/h1-2,14H,3-10H2,(H,16,17).
What are the key properties of 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 300.45 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 106324613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).