2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline

C19H16BrNO3S2 — CID 134605464

IUPAC2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3-c3sc(Br)c(C)c32)cc1
InChIInChI=1S/C19H16BrNO3S2/c1-12-17-18(25-19(12)20)16-6-4-3-5-13(16)11-21(17)26(22,23)15-9-7-14(24-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyRZZPPCAUFXDRKO-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.20
Rot. Bonds3

About 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline

2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline (PubChem CID 134605464) has the molecular formula C19H16BrNO3S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline
PubChem CID134605464
Molecular FormulaC19H16BrNO3S2
Molecular Weight450.38 g/mol
Exact Mass448.98
IUPAC Name2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3-c3sc(Br)c(C)c32)cc1
InChIInChI=1S/C19H16BrNO3S2/c1-12-17-18(25-19(12)20)16-6-4-3-5-13(16)11-21(17)26(22,23)15-9-7-14(24-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyRZZPPCAUFXDRKO-UHFFFAOYSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline?
The IUPAC name of 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline (CID 134605464) is 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline.
What is the SMILES notation for 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline?
The canonical SMILES for 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline is COc1ccc(S(=O)(=O)N2Cc3ccccc3-c3sc(Br)c(C)c32)cc1.
What is the InChIKey of 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline?
The InChIKey is RZZPPCAUFXDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3S2/c1-12-17-18(25-19(12)20)16-6-4-3-5-13(16)11-21(17)26(22,23)15-9-7-14(24-2)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline?
2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline has a molecular weight of 450.38 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-methoxyphenyl)sulfonyl-3-methyl-5H-thieno[3,2-c]isoquinoline is sourced from PubChem (CID 134605464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).