4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol

C19H16BrNO3S2 — CID 11698104

IUPAC4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
SMILESCCC1c2ccccc2-c2sc(Br)cc2N1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C19H16BrNO3S2/c1-2-16-14-5-3-4-6-15(14)19-17(11-18(20)25-19)21(16)26(23,24)13-9-7-12(22)8-10-13/h3-11,16,22H,2H2,1H3
InChIKeyLPIHSWUTPMTSFF-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.54
Rot. Bonds3

About 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol

4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol (PubChem CID 11698104) has the molecular formula C19H16BrNO3S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol.

Molecular Properties

Compound Name4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
PubChem CID11698104
Molecular FormulaC19H16BrNO3S2
Molecular Weight450.38 g/mol
Exact Mass448.98
IUPAC Name4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol
SMILESCCC1c2ccccc2-c2sc(Br)cc2N1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C19H16BrNO3S2/c1-2-16-14-5-3-4-6-15(14)19-17(11-18(20)25-19)21(16)26(23,24)13-9-7-12(22)8-10-13/h3-11,16,22H,2H2,1H3
InChIKeyLPIHSWUTPMTSFF-UHFFFAOYSA-N
XLogP5.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
The IUPAC name of 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol (CID 11698104) is 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol.
What is the SMILES notation for 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
The canonical SMILES for 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol is CCC1c2ccccc2-c2sc(Br)cc2N1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
The InChIKey is LPIHSWUTPMTSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3S2/c1-2-16-14-5-3-4-6-15(14)19-17(11-18(20)25-19)21(16)26(23,24)13-9-7-12(22)8-10-13/h3-11,16,22H,2H2,1H3.
What are the key properties of 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol?
4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol has a molecular weight of 450.38 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-ethyl-5H-thieno[3,2-c]isoquinolin-4-yl)sulfonyl]phenol is sourced from PubChem (CID 11698104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).