2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

C17H17N3O2S2 — CID 20947446

IUPAC2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)s2)n[nH]1
InChIInChI=1S/C17H17N3O2S2/c1-12-10-15(19-18-12)16-6-7-17(23-16)24(21,22)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyRAQAVXCAHOEFER-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.19
Rot. Bonds3

About 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 20947446) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID20947446
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)s2)n[nH]1
InChIInChI=1S/C17H17N3O2S2/c1-12-10-15(19-18-12)16-6-7-17(23-16)24(21,22)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyRAQAVXCAHOEFER-UHFFFAOYSA-N
XLogP3.19
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 20947446) is 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1cc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)s2)n[nH]1.
What is the InChIKey of 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RAQAVXCAHOEFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-12-10-15(19-18-12)16-6-7-17(23-16)24(21,22)20-9-8-13-4-2-3-5-14(13)11-20/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 359.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 20947446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).