3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide

C10H13BrN2O2S2 — CID 38638540

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide
SMILESNC(=O)CSCCC(=O)NCc1csc(Br)c1
InChIInChI=1S/C10H13BrN2O2S2/c11-8-3-7(5-17-8)4-13-10(15)1-2-16-6-9(12)14/h3,5H,1-2,4,6H2,(H2,12,14)(H,13,15)
InChIKeyGCICWAKKLFOBCA-UHFFFAOYSA-N
MW337.26 g/mol
LogP1.74
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide (PubChem CID 38638540) has the molecular formula C10H13BrN2O2S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide
PubChem CID38638540
Molecular FormulaC10H13BrN2O2S2
Molecular Weight337.26 g/mol
Exact Mass335.96
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide
SMILESNC(=O)CSCCC(=O)NCc1csc(Br)c1
InChIInChI=1S/C10H13BrN2O2S2/c11-8-3-7(5-17-8)4-13-10(15)1-2-16-6-9(12)14/h3,5H,1-2,4,6H2,(H2,12,14)(H,13,15)
InChIKeyGCICWAKKLFOBCA-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide (CID 38638540) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide is NC(=O)CSCCC(=O)NCc1csc(Br)c1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide?
The InChIKey is GCICWAKKLFOBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S2/c11-8-3-7(5-17-8)4-13-10(15)1-2-16-6-9(12)14/h3,5H,1-2,4,6H2,(H2,12,14)(H,13,15).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide has a molecular weight of 337.26 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide is sourced from PubChem (CID 38638540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).