6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide

C21H16F3N5O2S — CID 1005662

IUPAC6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
SMILESCC(=O)N1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1
InChIInChI=1S/C21H16F3N5O2S/c1-10(30)29-6-5-14-13(9-29)16(21(22,23)24)15-17(26)18(32-20(15)28-14)19(31)27-12-4-2-3-11(7-12)8-25/h2-4,7H,5-6,9,26H2,1H3,(H,27,31)
InChIKeySLMIJKYCAOAMCY-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.93
Rot. Bonds2

About 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide

6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide (PubChem CID 1005662) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide.

Molecular Properties

Compound Name6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
PubChem CID1005662
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
SMILESCC(=O)N1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1
InChIInChI=1S/C21H16F3N5O2S/c1-10(30)29-6-5-14-13(9-29)16(21(22,23)24)15-17(26)18(32-20(15)28-14)19(31)27-12-4-2-3-11(7-12)8-25/h2-4,7H,5-6,9,26H2,1H3,(H,27,31)
InChIKeySLMIJKYCAOAMCY-UHFFFAOYSA-N
XLogP3.93
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The IUPAC name of 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide (CID 1005662) is 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide.
What is the SMILES notation for 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The canonical SMILES for 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide is CC(=O)N1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1.
What is the InChIKey of 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The InChIKey is SLMIJKYCAOAMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-10(30)29-6-5-14-13(9-29)16(21(22,23)24)15-17(26)18(32-20(15)28-14)19(31)27-12-4-2-3-11(7-12)8-25/h2-4,7H,5-6,9,26H2,1H3,(H,27,31).
What are the key properties of 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-amino-N-(3-cyanophenyl)-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide is sourced from PubChem (CID 1005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).