3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide

C18H14BrN3O2S — CID 155805166

IUPAC3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)C(=O)CCC3
InChIInChI=1S/C18H14BrN3O2S/c19-9-3-1-4-10(7-9)21-17(24)16-15(20)12-8-11-13(22-18(12)25-16)5-2-6-14(11)23/h1,3-4,7-8H,2,5-6,20H2,(H,21,24)
InChIKeyBFWHJXLXKCELIV-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.41
Rot. Bonds2

About 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide (PubChem CID 155805166) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
PubChem CID155805166
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)C(=O)CCC3
InChIInChI=1S/C18H14BrN3O2S/c19-9-3-1-4-10(7-9)21-17(24)16-15(20)12-8-11-13(22-18(12)25-16)5-2-6-14(11)23/h1,3-4,7-8H,2,5-6,20H2,(H,21,24)
InChIKeyBFWHJXLXKCELIV-UHFFFAOYSA-N
XLogP4.41
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide (CID 155805166) is 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide is Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)C(=O)CCC3.
What is the InChIKey of 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is BFWHJXLXKCELIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c19-9-3-1-4-10(7-9)21-17(24)16-15(20)12-8-11-13(22-18(12)25-16)5-2-6-14(11)23/h1,3-4,7-8H,2,5-6,20H2,(H,21,24).
What are the key properties of 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 416.30 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-bromophenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 155805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).