2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

C17H16BrN3O2S2 — CID 121023024

IUPAC2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCn1cc(C2CN(S(=O)(=O)c3ccc(Br)s3)Cc3ccccc32)cn1
InChIInChI=1S/C17H16BrN3O2S2/c1-20-9-13(8-19-20)15-11-21(10-12-4-2-3-5-14(12)15)25(22,23)17-7-6-16(18)24-17/h2-9,15H,10-11H2,1H3
InChIKeyJGAXSRXRNDYOII-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.58
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline

2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 121023024) has the molecular formula C17H16BrN3O2S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID121023024
Molecular FormulaC17H16BrN3O2S2
Molecular Weight438.37 g/mol
Exact Mass436.99
IUPAC Name2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCn1cc(C2CN(S(=O)(=O)c3ccc(Br)s3)Cc3ccccc32)cn1
InChIInChI=1S/C17H16BrN3O2S2/c1-20-9-13(8-19-20)15-11-21(10-12-4-2-3-5-14(12)15)25(22,23)17-7-6-16(18)24-17/h2-9,15H,10-11H2,1H3
InChIKeyJGAXSRXRNDYOII-UHFFFAOYSA-N
XLogP3.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline (CID 121023024) is 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is Cn1cc(C2CN(S(=O)(=O)c3ccc(Br)s3)Cc3ccccc32)cn1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JGAXSRXRNDYOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S2/c1-20-9-13(8-19-20)15-11-21(10-12-4-2-3-5-14(12)15)25(22,23)17-7-6-16(18)24-17/h2-9,15H,10-11H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 438.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)sulfonyl-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 121023024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).