3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid

C16H16BrNO3S — CID 120541133

IUPAC3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)Cc2ccc(Br)s2)cc1)C(=O)O
InChIInChI=1S/C16H16BrNO3S/c1-10(16(20)21)8-11-2-4-12(5-3-11)18-15(19)9-13-6-7-14(17)22-13/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQRUMVTMCHOHGMC-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.95
Rot. Bonds6

About 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120541133) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120541133
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)Cc2ccc(Br)s2)cc1)C(=O)O
InChIInChI=1S/C16H16BrNO3S/c1-10(16(20)21)8-11-2-4-12(5-3-11)18-15(19)9-13-6-7-14(17)22-13/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQRUMVTMCHOHGMC-UHFFFAOYSA-N
XLogP3.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromothiophen-2-yl)-N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 111335516
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
(2R)-2-methyl-3-[4-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]propanoic acid
CID 129401481
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid (CID 120541133) is 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)Cc2ccc(Br)s2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is QRUMVTMCHOHGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-10(16(20)21)8-11-2-4-12(5-3-11)18-15(19)9-13-6-7-14(17)22-13/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 382.28 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).