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

C21H19F3N4O2S — CID 1089982

IUPAC6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
SMILESCC(=O)N1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3c(C(F)(F)F)c2C1
InChIInChI=1S/C21H19F3N4O2S/c1-11(29)28-8-7-14-13(10-28)16(21(22,23)24)15-17(25)18(31-20(15)27-14)19(30)26-9-12-5-3-2-4-6-12/h2-6H,7-10,25H2,1H3,(H,26,30)
InChIKeyCYYQSUUAKRZPED-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.73
Rot. Bonds3

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

6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide (PubChem CID 1089982) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide.

Molecular Properties

Compound Name6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
PubChem CID1089982
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
SMILESCC(=O)N1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3c(C(F)(F)F)c2C1
InChIInChI=1S/C21H19F3N4O2S/c1-11(29)28-8-7-14-13(10-28)16(21(22,23)24)15-17(25)18(31-20(15)27-14)19(30)26-9-12-5-3-2-4-6-12/h2-6H,7-10,25H2,1H3,(H,26,30)
InChIKeyCYYQSUUAKRZPED-UHFFFAOYSA-N
XLogP3.73
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 714286
2-(4-Morpholinylcarbonyl)-5,6,7,8-tetrahydrothieno(2,3-B)quinolin-3-amine
CID 615872
3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
3-amino-N-(4-fluorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 712295
3-amino-N-(3,4-dimethylphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 798344
2-(1-Piperidinylcarbonyl)-5,6,7,8-tetrahydrothieno(2,3-B)quinolin-3-amine
CID 697512
6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
3-Amino-N-(2,3-DI-ME-PH)-5,6,7,8-tetrahydrothieno(2,3-B)quinoline-2-carboxamide
CID 615708
(3-Amino-5,6,7,8-tetrahydrothieno(2,3-B)quinolin-2-YL)(phenyl)methanone
CID 716890
2-(4-Morpholinylcarbonyl)-6,7,8,9-tetrahydro-5H-cyclohepta[B]thieno[3,2-E]pyridin-3-amine
CID 671405
3-Amino-N-(2-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[B]thieno[3,2-E]pyridine-2-carboxamide
CID 1023422
3-amino-5-oxo-N-(m-tolyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1322520

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The IUPAC name of 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide (CID 1089982) is 6-acetyl-3-amino-N-benzyl-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-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The canonical SMILES for 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide is CC(=O)N1CCc2nc3sc(C(=O)NCc4ccccc4)c(N)c3c(C(F)(F)F)c2C1.
What is the InChIKey of 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
The InChIKey is CYYQSUUAKRZPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-11(29)28-8-7-14-13(10-28)16(21(22,23)24)15-17(25)18(31-20(15)27-14)19(30)26-9-12-5-3-2-4-6-12/h2-6H,7-10,25H2,1H3,(H,26,30).
What are the key properties of 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide?
6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-amino-N-benzyl-4-(trifluoromethyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide is sourced from PubChem (CID 1089982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).