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

C20H14F3N3OS2 — CID 1241034

IUPACN-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H14F3N3OS2/c21-20(22,23)15-9-16(17-7-4-8-28-17)26-19(14(15)10-24)29-12-18(27)25-11-13-5-2-1-3-6-13/h1-9H,11-12H2,(H,25,27)
InChIKeyVJOZSIMITSOYMF-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.11
Rot. Bonds6

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

N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1241034) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID1241034
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC NameN-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C20H14F3N3OS2/c21-20(22,23)15-9-16(17-7-4-8-28-17)26-19(14(15)10-24)29-12-18(27)25-11-13-5-2-1-3-6-13/h1-9H,11-12H2,(H,25,27)
InChIKeyVJOZSIMITSOYMF-UHFFFAOYSA-N
XLogP5.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 1241034) is N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is VJOZSIMITSOYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c21-20(22,23)15-9-16(17-7-4-8-28-17)26-19(14(15)10-24)29-12-18(27)25-11-13-5-2-1-3-6-13/h1-9H,11-12H2,(H,25,27).
What are the key properties of N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 433.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1241034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).