2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C23H19F3N4O2S2 — CID 1005047

IUPAC2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C23H19F3N4O2S2/c1-30-9-8-18-17(12-30)21(19-3-2-10-33-19)16(11-27)22(29-18)34-13-20(31)28-14-4-6-15(7-5-14)32-23(24,25)26/h2-7,10H,8-9,12-13H2,1H3,(H,28,31)
InChIKeyBHZFGTAPTFJDMP-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.30
Rot. Bonds6

About 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 1005047) has the molecular formula C23H19F3N4O2S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID1005047
Molecular FormulaC23H19F3N4O2S2
Molecular Weight504.56 g/mol
Exact Mass504.09
IUPAC Name2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIInChI=1S/C23H19F3N4O2S2/c1-30-9-8-18-17(12-30)21(19-3-2-10-33-19)16(11-27)22(29-18)34-13-20(31)28-14-4-6-15(7-5-14)32-23(24,25)26/h2-7,10H,8-9,12-13H2,1H3,(H,28,31)
InChIKeyBHZFGTAPTFJDMP-UHFFFAOYSA-N
XLogP5.30
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 1005047) is 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1.
What is the InChIKey of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BHZFGTAPTFJDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S2/c1-30-9-8-18-17(12-30)21(19-3-2-10-33-19)16(11-27)22(29-18)34-13-20(31)28-14-4-6-15(7-5-14)32-23(24,25)26/h2-7,10H,8-9,12-13H2,1H3,(H,28,31).
What are the key properties of 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 1005047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).