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

C18H14BrNO3S2 — CID 134605554

IUPAC2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3-c3sc(Br)cc32)cc1
InChIInChI=1S/C18H14BrNO3S2/c1-23-13-6-8-14(9-7-13)25(21,22)20-11-12-4-2-3-5-15(12)18-16(20)10-17(19)24-18/h2-10H,11H2,1H3
InChIKeyPGIDBBANGQFOTH-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.90
Rot. Bonds3

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

2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline (PubChem CID 134605554) has the molecular formula C18H14BrNO3S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline.

Molecular Properties

Compound Name2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
PubChem CID134605554
Molecular FormulaC18H14BrNO3S2
Molecular Weight436.35 g/mol
Exact Mass434.96
IUPAC Name2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3-c3sc(Br)cc32)cc1
InChIInChI=1S/C18H14BrNO3S2/c1-23-13-6-8-14(9-7-13)25(21,22)20-11-12-4-2-3-5-15(12)18-16(20)10-17(19)24-18/h2-10H,11H2,1H3
InChIKeyPGIDBBANGQFOTH-UHFFFAOYSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.90
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-5H-thieno[3,2-c]isoquinoline?
The IUPAC name of 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline (CID 134605554) is 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline.
What is the SMILES notation for 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The canonical SMILES for 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline is COc1ccc(S(=O)(=O)N2Cc3ccccc3-c3sc(Br)cc32)cc1.
What is the InChIKey of 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
The InChIKey is PGIDBBANGQFOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3S2/c1-23-13-6-8-14(9-7-13)25(21,22)20-11-12-4-2-3-5-15(12)18-16(20)10-17(19)24-18/h2-10H,11H2,1H3.
What are the key properties of 2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline?
2-bromo-4-(4-methoxyphenyl)sulfonyl-5H-thieno[3,2-c]isoquinoline has a molecular weight of 436.35 g/mol, XLogP of 4.90, 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-5H-thieno[3,2-c]isoquinoline is sourced from PubChem (CID 134605554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).