2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid

C12H16BrNO2S — CID 65054657

IUPAC2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
SMILESCC(c1ccc(Br)s1)N(CC(=O)O)CC1CC1
InChIInChI=1S/C12H16BrNO2S/c1-8(10-4-5-11(13)17-10)14(7-12(15)16)6-9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMXRQECIHGMMLLV-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.37
Rot. Bonds6

About 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid

2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 65054657) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID65054657
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
SMILESCC(c1ccc(Br)s1)N(CC(=O)O)CC1CC1
InChIInChI=1S/C12H16BrNO2S/c1-8(10-4-5-11(13)17-10)14(7-12(15)16)6-9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyMXRQECIHGMMLLV-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]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

2-[1-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65054651
2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656628
2-[1-(4-chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055047
2-[cyclopropylmethyl-[1-(3-methylthiophen-2-yl)ethyl]amino]acetic acid
CID 65054956
2-[1-(4-bromophenyl)propan-2-yl-(cyclopropylmethyl)amino]acetic acid
CID 114081564
2-[(5-bromothiophene-2-carbonyl)-(cyclopropylmethyl)amino]acetic acid
CID 43655931
2-[cyclopropylmethyl-[1-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 65055145
2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid
CID 124689570
2-[cyclopropylmethyl-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]amino]acetic acid
CID 61475859
2-[1-(1-benzofuran-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055146
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606534
2-[8-[1-(5-bromothiophen-2-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606546

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid (CID 65054657) is 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid is CC(c1ccc(Br)s1)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is MXRQECIHGMMLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(10-4-5-11(13)17-10)14(7-12(15)16)6-9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid?
2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 318.24 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 65054657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).