2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid

C10H12BrNO2S — CID 64617095

IUPAC2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2sccc2Br)C1
InChIInChI=1S/C10H12BrNO2S/c11-8-1-2-15-9(8)6-12-4-7(5-12)3-10(13)14/h1-2,7H,3-6H2,(H,13,14)
InChIKeyKEOJMGVTUNQZMF-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid

2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid (PubChem CID 64617095) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid
PubChem CID64617095
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2sccc2Br)C1
InChIInChI=1S/C10H12BrNO2S/c11-8-1-2-15-9(8)6-12-4-7(5-12)3-10(13)14/h1-2,7H,3-6H2,(H,13,14)
InChIKeyKEOJMGVTUNQZMF-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid (CID 64617095) is 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(Cc2sccc2Br)C1.
What is the InChIKey of 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is KEOJMGVTUNQZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c11-8-1-2-15-9(8)6-12-4-7(5-12)3-10(13)14/h1-2,7H,3-6H2,(H,13,14).
What are the key properties of 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 290.18 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).