2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline

C19H14BrF2NO3S2 — CID 134605455

IUPAC2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2c3c(sc(Br)c3C)-c3ccccc3C2(F)F)cc1
InChIInChI=1S/C19H14BrF2NO3S2/c1-11-16-17(27-18(11)20)14-5-3-4-6-15(14)19(21,22)23(16)28(24,25)13-9-7-12(26-2)8-10-13/h3-10H,1-2H3
InChIKeyPJWNLFVZUSCYIW-UHFFFAOYSA-N
MW486.36 g/mol
LogP5.75
Rot. Bonds3

About 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline

2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline (PubChem CID 134605455) has the molecular formula C19H14BrF2NO3S2 and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline
PubChem CID134605455
Molecular FormulaC19H14BrF2NO3S2
Molecular Weight486.36 g/mol
Exact Mass484.96
IUPAC Name2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2c3c(sc(Br)c3C)-c3ccccc3C2(F)F)cc1
InChIInChI=1S/C19H14BrF2NO3S2/c1-11-16-17(27-18(11)20)14-5-3-4-6-15(14)19(21,22)23(16)28(24,25)13-9-7-12(26-2)8-10-13/h3-10H,1-2H3
InChIKeyPJWNLFVZUSCYIW-UHFFFAOYSA-N
XLogP5.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline?
The IUPAC name of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline (CID 134605455) is 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline.
What is the SMILES notation for 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline?
The canonical SMILES for 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline is COc1ccc(S(=O)(=O)N2c3c(sc(Br)c3C)-c3ccccc3C2(F)F)cc1.
What is the InChIKey of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline?
The InChIKey is PJWNLFVZUSCYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2NO3S2/c1-11-16-17(27-18(11)20)14-5-3-4-6-15(14)19(21,22)23(16)28(24,25)13-9-7-12(26-2)8-10-13/h3-10H,1-2H3.
What are the key properties of 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline?
2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline has a molecular weight of 486.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-difluoro-4-(4-methoxyphenyl)sulfonyl-3-methylthieno[3,2-c]isoquinoline is sourced from PubChem (CID 134605455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).