2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid

C12H17NO3S — CID 74243764

IUPAC2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid
SMILESCc1ccsc1CN1CCOCC1CC(=O)O
InChIInChI=1S/C12H17NO3S/c1-9-2-5-17-11(9)7-13-3-4-16-8-10(13)6-12(14)15/h2,5,10H,3-4,6-8H2,1H3,(H,14,15)
InChIKeyVWFQTLUJISHEGO-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid

2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid (PubChem CID 74243764) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid
PubChem CID74243764
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid
SMILESCc1ccsc1CN1CCOCC1CC(=O)O
InChIInChI=1S/C12H17NO3S/c1-9-2-5-17-11(9)7-13-3-4-16-8-10(13)6-12(14)15/h2,5,10H,3-4,6-8H2,1H3,(H,14,15)
InChIKeyVWFQTLUJISHEGO-UHFFFAOYSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid (CID 74243764) is 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid is Cc1ccsc1CN1CCOCC1CC(=O)O.
What is the InChIKey of 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid?
The InChIKey is VWFQTLUJISHEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-2-5-17-11(9)7-13-3-4-16-8-10(13)6-12(14)15/h2,5,10H,3-4,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid?
2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 74243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).