3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid

C13H17NO5S2 — CID 138003226

IUPAC3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCOC3(CCC3)C2)sc1C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-9-7-10(20-11(9)12(15)16)21(17,18)14-5-6-19-13(8-14)3-2-4-13/h7H,2-6,8H2,1H3,(H,15,16)
InChIKeyRUXWMCGKXNUIIL-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.70
Rot. Bonds3

About 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid

3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid (PubChem CID 138003226) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid
PubChem CID138003226
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCOC3(CCC3)C2)sc1C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-9-7-10(20-11(9)12(15)16)21(17,18)14-5-6-19-13(8-14)3-2-4-13/h7H,2-6,8H2,1H3,(H,15,16)
InChIKeyRUXWMCGKXNUIIL-UHFFFAOYSA-N
XLogP1.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 62988173
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104958042
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-methylthiophene-2-carboxylic acid
CID 43581495
5-(4-methoxypiperidin-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43372972
5-[(4-hydroxyoxan-4-yl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81133871
3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylic acid
CID 106773984
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 103099706
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394
5-[(1-hydroxycyclopentyl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 65105762
2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid
CID 146046386
3-methyl-5-sulfamoylthiophene-2-carboxylic acid
CID 43314426
3-methyl-5-(morpholin-4-ylsulfamoyl)thiophene-2-carboxylic acid
CID 83005623

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid (CID 138003226) is 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCOC3(CCC3)C2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid?
The InChIKey is RUXWMCGKXNUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-9-7-10(20-11(9)12(15)16)21(17,18)14-5-6-19-13(8-14)3-2-4-13/h7H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid?
3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-oxa-8-azaspiro[3.5]nonan-8-ylsulfonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 138003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).