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

C11H14BrNO2S2 — CID 66444765

IUPAC2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cc(Br)cs1
InChIInChI=1S/C11H14BrNO2S2/c12-8-3-10(17-6-8)5-13-1-2-16-7-9(13)4-11(14)15/h3,6,9H,1-2,4-5,7H2,(H,14,15)
InChIKeySKGVRNBRVDAMMU-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.90
Rot. Bonds4

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

2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444765) has the molecular formula C11H14BrNO2S2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444765
Molecular FormulaC11H14BrNO2S2
Molecular Weight336.28 g/mol
Exact Mass334.96
IUPAC Name2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cc(Br)cs1
InChIInChI=1S/C11H14BrNO2S2/c12-8-3-10(17-6-8)5-13-1-2-16-7-9(13)4-11(14)15/h3,6,9H,1-2,4-5,7H2,(H,14,15)
InChIKeySKGVRNBRVDAMMU-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]methanol
CID 131115045
2-[4-[(5-ethylthiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445157
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
3-[1-[(4-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 62215668
2-[4-[(5-bromo-1H-indol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420981
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-(1-benzofuran-2-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443021
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid (CID 66444765) is 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1cc(Br)cs1.
What is the InChIKey of 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is SKGVRNBRVDAMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S2/c12-8-3-10(17-6-8)5-13-1-2-16-7-9(13)4-11(14)15/h3,6,9H,1-2,4-5,7H2,(H,14,15).
What are the key properties of 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 336.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromothiophen-2-yl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).