2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid

C15H15N3O4S2 — CID 167835948

IUPAC2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1c(C(NS(=O)(=O)c2cccc3sccc23)C(=O)O)cnn1C
InChIInChI=1S/C15H15N3O4S2/c1-9-11(8-16-18(9)2)14(15(19)20)17-24(21,22)13-5-3-4-12-10(13)6-7-23-12/h3-8,14,17H,1-2H3,(H,19,20)
InChIKeyFILRILFLQJECNE-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.05
Rot. Bonds5

About 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid

2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid (PubChem CID 167835948) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
PubChem CID167835948
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1c(C(NS(=O)(=O)c2cccc3sccc23)C(=O)O)cnn1C
InChIInChI=1S/C15H15N3O4S2/c1-9-11(8-16-18(9)2)14(15(19)20)17-24(21,22)13-5-3-4-12-10(13)6-7-23-12/h3-8,14,17H,1-2H3,(H,19,20)
InChIKeyFILRILFLQJECNE-UHFFFAOYSA-N
XLogP2.05
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid (CID 167835948) is 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid is Cc1c(C(NS(=O)(=O)c2cccc3sccc23)C(=O)O)cnn1C.
What is the InChIKey of 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The InChIKey is FILRILFLQJECNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-9-11(8-16-18(9)2)14(15(19)20)17-24(21,22)13-5-3-4-12-10(13)6-7-23-12/h3-8,14,17H,1-2H3,(H,19,20).
What are the key properties of 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid has a molecular weight of 365.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-4-ylsulfonylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 167835948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).