4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid

C16H16BrNO3S — CID 119182566

IUPAC4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCCc1ccc(Br)s1
InChIInChI=1S/C16H16BrNO3S/c17-14-7-6-13(22-14)9-10-18-15(19)8-3-11-1-4-12(5-2-11)16(20)21/h1-2,4-7H,3,8-10H2,(H,18,19)(H,20,21)
InChIKeyFBCPVGLAKVTGKG-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.50
Rot. Bonds7

About 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid

4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 119182566) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID119182566
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCCc1ccc(Br)s1
InChIInChI=1S/C16H16BrNO3S/c17-14-7-6-13(22-14)9-10-18-15(19)8-3-11-1-4-12(5-2-11)16(20)21/h1-2,4-7H,3,8-10H2,(H,18,19)(H,20,21)
InChIKeyFBCPVGLAKVTGKG-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 29306500
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
N-[2-(5-bromothiophen-2-yl)ethyl]-2-cyanoacetamide
CID 104696927
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(chloromethyl)benzamide
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N-[2-(5-bromothiophen-2-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 30770191
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid (CID 119182566) is 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NCCc1ccc(Br)s1.
What is the InChIKey of 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is FBCPVGLAKVTGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c17-14-7-6-13(22-14)9-10-18-15(19)8-3-11-1-4-12(5-2-11)16(20)21/h1-2,4-7H,3,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid?
4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 382.28 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).