(3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone

C26H25FN2OS2 — CID 5258850

IUPAC(3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone
SMILESCC(C)(C)C1CCc2c(nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c2-c2cccs2)C1
InChIInChI=1S/C26H25FN2OS2/c1-26(2,3)15-8-11-17-18(13-15)29-25-21(20(17)19-5-4-12-31-19)22(28)24(32-25)23(30)14-6-9-16(27)10-7-14/h4-7,9-10,12,15H,8,11,13,28H2,1-3H3
InChIKeyQOTKOAORRKPRKS-UHFFFAOYSA-N
MW464.63 g/mol
LogP7.13
Rot. Bonds3

About (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone

(3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone (PubChem CID 5258850) has the molecular formula C26H25FN2OS2 and a molecular weight of 464.63 g/mol. Its IUPAC name is (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone
PubChem CID5258850
Molecular FormulaC26H25FN2OS2
Molecular Weight464.63 g/mol
Exact Mass464.14
IUPAC Name(3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone
SMILESCC(C)(C)C1CCc2c(nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c2-c2cccs2)C1
InChIInChI=1S/C26H25FN2OS2/c1-26(2,3)15-8-11-17-18(13-15)29-25-21(20(17)19-5-4-12-31-19)22(28)24(32-25)23(30)14-6-9-16(27)10-7-14/h4-7,9-10,12,15H,8,11,13,28H2,1-3H3
InChIKeyQOTKOAORRKPRKS-UHFFFAOYSA-N
XLogP7.13
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone (CID 5258850) is (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone is CC(C)(C)C1CCc2c(nc3sc(C(=O)c4ccc(F)cc4)c(N)c3c2-c2cccs2)C1.
What is the InChIKey of (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
The InChIKey is QOTKOAORRKPRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2OS2/c1-26(2,3)15-8-11-17-18(13-15)29-25-21(20(17)19-5-4-12-31-19)22(28)24(32-25)23(30)14-6-9-16(27)10-7-14/h4-7,9-10,12,15H,8,11,13,28H2,1-3H3.
What are the key properties of (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
(3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone has a molecular weight of 464.63 g/mol, XLogP of 7.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-7-tert-butyl-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 5258850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).