N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide

C15H15BrFNOS3 — CID 18207605

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCCSCc1ccc(Br)s1
InChIInChI=1S/C15H15BrFNOS3/c16-14-6-5-13(22-14)9-20-8-7-18-15(19)10-21-12-3-1-11(17)2-4-12/h1-6H,7-10H2,(H,18,19)
InChIKeyDXWARKVCDHEMAN-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.79
Rot. Bonds8

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 18207605) has the molecular formula C15H15BrFNOS3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID18207605
Molecular FormulaC15H15BrFNOS3
Molecular Weight420.39 g/mol
Exact Mass418.95
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)NCCSCc1ccc(Br)s1
InChIInChI=1S/C15H15BrFNOS3/c16-14-6-5-13(22-14)9-20-8-7-18-15(19)10-21-12-3-1-11(17)2-4-12/h1-6H,7-10H2,(H,18,19)
InChIKeyDXWARKVCDHEMAN-UHFFFAOYSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 18207605) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)NCCSCc1ccc(Br)s1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is DXWARKVCDHEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS3/c16-14-6-5-13(22-14)9-20-8-7-18-15(19)10-21-12-3-1-11(17)2-4-12/h1-6H,7-10H2,(H,18,19).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 420.39 g/mol, XLogP of 4.79, 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-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 18207605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).