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

C12H17BrN2O2S3 — CID 30874917

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide
SMILESNC(=O)CSCCC(=O)NCCSCc1ccc(Br)s1
InChIInChI=1S/C12H17BrN2O2S3/c13-10-2-1-9(20-10)7-19-6-4-15-12(17)3-5-18-8-11(14)16/h1-2H,3-8H2,(H2,14,16)(H,15,17)
InChIKeyYUFAMZZCZLNHRJ-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.47
Rot. Bonds10

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

3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide (PubChem CID 30874917) has the molecular formula C12H17BrN2O2S3 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide
PubChem CID30874917
Molecular FormulaC12H17BrN2O2S3
Molecular Weight397.39 g/mol
Exact Mass395.96
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide
SMILESNC(=O)CSCCC(=O)NCCSCc1ccc(Br)s1
InChIInChI=1S/C12H17BrN2O2S3/c13-10-2-1-9(20-10)7-19-6-4-15-12(17)3-5-18-8-11(14)16/h1-2H,3-8H2,(H2,14,16)(H,15,17)
InChIKeyYUFAMZZCZLNHRJ-UHFFFAOYSA-N
XLogP2.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 8757204
5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
CID 30874958
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18278621
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
CID 8757221
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24548887
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
CID 43354849
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
CID 8757202
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
3-(2-amino-2-oxoethyl)sulfanyl-N-hydroxypropanamide
CID 22287106
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 18267056
3-(2-amino-2-oxoethyl)sulfanyl-N-(2-chloroprop-2-enyl)propanamide
CID 115636966

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide (CID 30874917) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide is NC(=O)CSCCC(=O)NCCSCc1ccc(Br)s1.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide?
The InChIKey is YUFAMZZCZLNHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S3/c13-10-2-1-9(20-10)7-19-6-4-15-12(17)3-5-18-8-11(14)16/h1-2H,3-8H2,(H2,14,16)(H,15,17).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide has a molecular weight of 397.39 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 30874917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).