N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide

C15H14BrF2NOS3 — CID 18227928

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)c(F)c1)NCCSCc1ccc(Br)s1
InChIInChI=1S/C15H14BrF2NOS3/c16-14-4-2-11(23-14)8-21-6-5-19-15(20)9-22-10-1-3-12(17)13(18)7-10/h1-4,7H,5-6,8-9H2,(H,19,20)
InChIKeyNNKAQTRUEHDNLX-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.93
Rot. Bonds8

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide (PubChem CID 18227928) has the molecular formula C15H14BrF2NOS3 and a molecular weight of 438.38 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
PubChem CID18227928
Molecular FormulaC15H14BrF2NOS3
Molecular Weight438.38 g/mol
Exact Mass436.94
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)c(F)c1)NCCSCc1ccc(Br)s1
InChIInChI=1S/C15H14BrF2NOS3/c16-14-4-2-11(23-14)8-21-6-5-19-15(20)9-22-10-1-3-12(17)13(18)7-10/h1-4,7H,5-6,8-9H2,(H,19,20)
InChIKeyNNKAQTRUEHDNLX-UHFFFAOYSA-N
XLogP4.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.93
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-(3,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide (CID 18227928) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)c(F)c1)NCCSCc1ccc(Br)s1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
The InChIKey is NNKAQTRUEHDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NOS3/c16-14-4-2-11(23-14)8-21-6-5-19-15(20)9-22-10-1-3-12(17)13(18)7-10/h1-4,7H,5-6,8-9H2,(H,19,20).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide has a molecular weight of 438.38 g/mol, XLogP of 4.93, 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-(3,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 18227928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).