N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

C16H17BrFNO2S2 — CID 18278621

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCSCc2ccc(Br)s2)cc1F
InChIInChI=1S/C16H17BrFNO2S2/c1-21-14-4-2-11(8-13(14)18)9-16(20)19-6-7-22-10-12-3-5-15(17)23-12/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
InChIKeyLTKKEXCNWJJEBZ-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.25
Rot. Bonds8

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 18278621) has the molecular formula C16H17BrFNO2S2 and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID18278621
Molecular FormulaC16H17BrFNO2S2
Molecular Weight418.35 g/mol
Exact Mass416.99
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCSCc2ccc(Br)s2)cc1F
InChIInChI=1S/C16H17BrFNO2S2/c1-21-14-4-2-11(8-13(14)18)9-16(20)19-6-7-22-10-12-3-5-15(17)23-12/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
InChIKeyLTKKEXCNWJJEBZ-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242624
2-(3-fluoro-4-methoxyphenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103800898
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
CID 8757202
2-(3-fluoro-4-methoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60682387
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
CID 30874958
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide
CID 30874917
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667128

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (CID 18278621) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCSCc2ccc(Br)s2)cc1F.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is LTKKEXCNWJJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2S2/c1-21-14-4-2-11(8-13(14)18)9-16(20)19-6-7-22-10-12-3-5-15(17)23-12/h2-5,8H,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 418.35 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 18278621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).