2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid

C9H10BrNO4S — CID 115731506

IUPAC2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1coc(Br)c1
InChIInChI=1S/C9H10BrNO4S/c10-7-3-6(4-15-7)9(14)11-1-2-16-5-8(12)13/h3-4H,1-2,5H2,(H,11,14)(H,12,13)
InChIKeyJKFNAGFVRKOASI-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 115731506) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID115731506
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1coc(Br)c1
InChIInChI=1S/C9H10BrNO4S/c10-7-3-6(4-15-7)9(14)11-1-2-16-5-8(12)13/h3-4H,1-2,5H2,(H,11,14)(H,12,13)
InChIKeyJKFNAGFVRKOASI-UHFFFAOYSA-N
XLogP1.59
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120687639
5-bromo-N-(2,2-difluoroethyl)furan-3-carboxamide
CID 131041505
3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid
CID 115731390
5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
CID 154835150
N-(2-amino-2-methylpropyl)-5-bromofuran-3-carboxamide
CID 119627230
2-[2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241844
2-[2-[[3-(dimethylcarbamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 120526442
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
2-[2-[(4-propylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119241511
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid (CID 115731506) is 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1coc(Br)c1.
What is the InChIKey of 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is JKFNAGFVRKOASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-7-3-6(4-15-7)9(14)11-1-2-16-5-8(12)13/h3-4H,1-2,5H2,(H,11,14)(H,12,13).
What are the key properties of 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 308.15 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromofuran-3-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 115731506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).