2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid

C17H20N2O5S2 — CID 146046386

IUPAC2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESO=C(O)CN1CCC2(C1)CN(S(=O)(=O)c1cc3ccccc3s1)CCO2
InChIInChI=1S/C17H20N2O5S2/c20-15(21)10-18-6-5-17(11-18)12-19(7-8-24-17)26(22,23)16-9-13-3-1-2-4-14(13)25-16/h1-4,9H,5-8,10-12H2,(H,20,21)
InChIKeyHVSGHUDMLDFARN-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.45
Rot. Bonds4

About 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid

2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 146046386) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid
PubChem CID146046386
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid
SMILESO=C(O)CN1CCC2(C1)CN(S(=O)(=O)c1cc3ccccc3s1)CCO2
InChIInChI=1S/C17H20N2O5S2/c20-15(21)10-18-6-5-17(11-18)12-19(7-8-24-17)26(22,23)16-9-13-3-1-2-4-14(13)25-16/h1-4,9H,5-8,10-12H2,(H,20,21)
InChIKeyHVSGHUDMLDFARN-UHFFFAOYSA-N
XLogP1.45
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid?
The IUPAC name of 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid (CID 146046386) is 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid.
What is the SMILES notation for 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid?
The canonical SMILES for 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid is O=C(O)CN1CCC2(C1)CN(S(=O)(=O)c1cc3ccccc3s1)CCO2.
What is the InChIKey of 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid?
The InChIKey is HVSGHUDMLDFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c20-15(21)10-18-6-5-17(11-18)12-19(7-8-24-17)26(22,23)16-9-13-3-1-2-4-14(13)25-16/h1-4,9H,5-8,10-12H2,(H,20,21).
What are the key properties of 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid?
2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-benzothiophen-2-ylsulfonyl)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 146046386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).