4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid

C14H16BrNO3S — CID 79208986

IUPAC4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCCc1ccc(Br)s1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C14H16BrNO3S/c15-12-7-6-11(20-12)2-1-3-13(17)16-10-5-4-9(8-10)14(18)19/h4-7,9-10H,1-3,8H2,(H,16,17)(H,18,19)
InChIKeyGFBITPMTDAAGEC-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.98
Rot. Bonds6

About 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid

4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79208986) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79208986
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(CCCc1ccc(Br)s1)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C14H16BrNO3S/c15-12-7-6-11(20-12)2-1-3-13(17)16-10-5-4-9(8-10)14(18)19/h4-7,9-10H,1-3,8H2,(H,16,17)(H,18,19)
InChIKeyGFBITPMTDAAGEC-UHFFFAOYSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(pentanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209353
4-(3-thiophen-2-ylpropanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209434
4-(5-bromothiophen-2-yl)-N-[2-(cyclopropylamino)-2-oxoethyl]butanamide
CID 18163868
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
N-[2-(aminomethyl)cyclohexyl]-4-(5-bromothiophen-2-yl)butanamide
CID 119612184
4-(5-bromothiophen-2-yl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 115701308
4-(4,4,4-trifluorobutanoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79208511
4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846274
4-bromo-N'-[4-(5-bromothiophen-2-yl)butanoyl]benzohydrazide
CID 24539950
4-[3-(3,4-difluorophenyl)propanoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79192378
(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000683
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210213

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79208986) is 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(CCCc1ccc(Br)s1)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is GFBITPMTDAAGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c15-12-7-6-11(20-12)2-1-3-13(17)16-10-5-4-9(8-10)14(18)19/h4-7,9-10H,1-3,8H2,(H,16,17)(H,18,19).
What are the key properties of 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)butanoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79208986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).