(6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C21H22FN3OS — CID 1004264

IUPAC(6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC[C@@H]1CCc2nc3sc(C(=O)Nc4cc(F)ccc4C)c(N)c3cc2C1
InChIInChI=1S/C21H22FN3OS/c1-3-12-5-7-16-13(8-12)9-15-18(23)19(27-21(15)25-16)20(26)24-17-10-14(22)6-4-11(17)2/h4,6,9-10,12H,3,5,7-8,23H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyNZXKEQWASTUSHE-GFCCVEGCSA-N
MW383.49 g/mol
LogP5.09
Rot. Bonds3

About (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1004264) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID1004264
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name(6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC[C@@H]1CCc2nc3sc(C(=O)Nc4cc(F)ccc4C)c(N)c3cc2C1
InChIInChI=1S/C21H22FN3OS/c1-3-12-5-7-16-13(8-12)9-15-18(23)19(27-21(15)25-16)20(26)24-17-10-14(22)6-4-11(17)2/h4,6,9-10,12H,3,5,7-8,23H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyNZXKEQWASTUSHE-GFCCVEGCSA-N
XLogP5.09
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 1004264) is (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC[C@@H]1CCc2nc3sc(C(=O)Nc4cc(F)ccc4C)c(N)c3cc2C1.
What is the InChIKey of (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is NZXKEQWASTUSHE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-3-12-5-7-16-13(8-12)9-15-18(23)19(27-21(15)25-16)20(26)24-17-10-14(22)6-4-11(17)2/h4,6,9-10,12H,3,5,7-8,23H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-amino-6-ethyl-N-(5-fluoro-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1004264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).