2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C22H21F3N4OS2 — CID 1203519

IUPAC2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIInChI=1S/C22H21F3N4OS2/c1-21(2,3)17-8-15(22(23,24)25)14(10-27)19(28-17)31-11-18(30)29-20-13(9-26)12-6-4-5-7-16(12)32-20/h8H,4-7,11H2,1-3H3,(H,29,30)
InChIKeyNEHYSBZEJANGFV-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.81
Rot. Bonds4

About 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 1203519) has the molecular formula C22H21F3N4OS2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID1203519
Molecular FormulaC22H21F3N4OS2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1
InChIInChI=1S/C22H21F3N4OS2/c1-21(2,3)17-8-15(22(23,24)25)14(10-27)19(28-17)31-11-18(30)29-20-13(9-26)12-6-4-5-7-16(12)32-20/h8H,4-7,11H2,1-3H3,(H,29,30)
InChIKeyNEHYSBZEJANGFV-UHFFFAOYSA-N
XLogP5.81
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide with MolForge

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Related Compounds

2-((3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-phenylacetamide
CID 3288231
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(3-ME-PH)acetamide
CID 1035668
N-(2-Cyanophenyl)-2-((3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)acetamide
CID 1256497
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide
CID 660521
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)thio]-N-propan-2-ylacetamide
CID 1002423
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1005145
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[3-cyano-6-(4-fluorophenyl)pyridin-2-yl]sulfanylacetamide
CID 1005162
2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1238361
2-{[3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1270666
2-[(6-tert-butyl-3-cyano-4-phenylpyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 3166940
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(2-F-PH)acetamide
CID 1369336
N-(3,5-Bis(trifluoromethyl)phenyl)-2-((3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)acetamide
CID 4241344

Frequently Asked Questions

What is the IUPAC name of 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 1203519) is 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1.
What is the InChIKey of 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is NEHYSBZEJANGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS2/c1-21(2,3)17-8-15(22(23,24)25)14(10-27)19(28-17)31-11-18(30)29-20-13(9-26)12-6-4-5-7-16(12)32-20/h8H,4-7,11H2,1-3H3,(H,29,30).
What are the key properties of 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 1203519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).