N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C19H11BrF3N3OS2 — CID 3594054

IUPACN-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H11BrF3N3OS2/c20-11-3-1-4-12(7-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-5-2-6-28-16/h1-8H,10H2,(H,25,27)
InChIKeyYBGCNSJTXNYMLK-UHFFFAOYSA-N
MW498.35 g/mol
LogP6.19
Rot. Bonds5

About N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 3594054) has the molecular formula C19H11BrF3N3OS2 and a molecular weight of 498.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID3594054
Molecular FormulaC19H11BrF3N3OS2
Molecular Weight498.35 g/mol
Exact Mass496.95
IUPAC NameN-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H11BrF3N3OS2/c20-11-3-1-4-12(7-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-5-2-6-28-16/h1-8H,10H2,(H,25,27)
InChIKeyYBGCNSJTXNYMLK-UHFFFAOYSA-N
XLogP6.19
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 3594054) is N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is YBGCNSJTXNYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF3N3OS2/c20-11-3-1-4-12(7-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-5-2-6-28-16/h1-8H,10H2,(H,25,27).
What are the key properties of N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 498.35 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 3594054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).