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

C20H11F3N4OS2 — CID 1256497

IUPACN-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H11F3N4OS2/c21-20(22,23)14-8-16(17-6-3-7-29-17)27-19(13(14)10-25)30-11-18(28)26-15-5-2-1-4-12(15)9-24/h1-8H,11H2,(H,26,28)
InChIKeyHUVMRDVZDJAZMB-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.30
Rot. Bonds5

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

N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1256497) has the molecular formula C20H11F3N4OS2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID1256497
Molecular FormulaC20H11F3N4OS2
Molecular Weight444.46 g/mol
Exact Mass444.03
IUPAC NameN-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H11F3N4OS2/c21-20(22,23)14-8-16(17-6-3-7-29-17)27-19(13(14)10-25)30-11-18(28)26-15-5-2-1-4-12(15)9-24/h1-8H,11H2,(H,26,28)
InChIKeyHUVMRDVZDJAZMB-UHFFFAOYSA-N
XLogP5.30
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 1256497) is N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is N#Cc1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is HUVMRDVZDJAZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4OS2/c21-20(22,23)14-8-16(17-6-3-7-29-17)27-19(13(14)10-25)30-11-18(28)26-15-5-2-1-4-12(15)9-24/h1-8H,11H2,(H,26,28).
What are the key properties of N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 444.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1256497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).