2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid

C13H16BrNO3S2 — CID 119210832

IUPAC2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C(=O)N1CCSCC1CC(=O)O)c1ccc(Br)s1
InChIInChI=1S/C13H16BrNO3S2/c1-8(10-2-3-11(14)20-10)13(18)15-4-5-19-7-9(15)6-12(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyPVZZUMRZDNAHEN-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.03
Rot. Bonds4

About 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210832) has the molecular formula C13H16BrNO3S2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210832
Molecular FormulaC13H16BrNO3S2
Molecular Weight378.31 g/mol
Exact Mass376.98
IUPAC Name2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C(=O)N1CCSCC1CC(=O)O)c1ccc(Br)s1
InChIInChI=1S/C13H16BrNO3S2/c1-8(10-2-3-11(14)20-10)13(18)15-4-5-19-7-9(15)6-12(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyPVZZUMRZDNAHEN-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 115287462
2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210178
2-[4-[2-[4-(2-methylpropyl)phenyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210376
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
CID 66443395
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[1-(5-ethylthiophen-2-yl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66422373
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-(5-bromothiophen-2-yl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111470100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 119210832) is 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid is CC(C(=O)N1CCSCC1CC(=O)O)c1ccc(Br)s1.
What is the InChIKey of 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is PVZZUMRZDNAHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S2/c1-8(10-2-3-11(14)20-10)13(18)15-4-5-19-7-9(15)6-12(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 378.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-bromothiophen-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).