ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate

C17H20ClN3O5S — CID 91293973

IUPACethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=CC2(CCN(C(=O)c3sccc3Cl)CC2)ON1
InChIInChI=1S/C17H20ClN3O5S/c1-2-25-13(22)10-19-15(23)12-9-17(26-20-12)4-6-21(7-5-17)16(24)14-11(18)3-8-27-14/h3,8-9,20H,2,4-7,10H2,1H3,(H,19,23)
InChIKeyMALAJLUBNVRSPU-UHFFFAOYSA-N
MW413.88 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate

ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate (PubChem CID 91293973) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate
PubChem CID91293973
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Nameethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=CC2(CCN(C(=O)c3sccc3Cl)CC2)ON1
InChIInChI=1S/C17H20ClN3O5S/c1-2-25-13(22)10-19-15(23)12-9-17(26-20-12)4-6-21(7-5-17)16(24)14-11(18)3-8-27-14/h3,8-9,20H,2,4-7,10H2,1H3,(H,19,23)
InChIKeyMALAJLUBNVRSPU-UHFFFAOYSA-N
XLogP1.47
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate (CID 91293973) is ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1=CC2(CCN(C(=O)c3sccc3Cl)CC2)ON1.
What is the InChIKey of ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate?
The InChIKey is MALAJLUBNVRSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-2-25-13(22)10-19-15(23)12-9-17(26-20-12)4-6-21(7-5-17)16(24)14-11(18)3-8-27-14/h3,8-9,20H,2,4-7,10H2,1H3,(H,19,23).
What are the key properties of ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate?
ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate has a molecular weight of 413.88 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-(3-chlorothiophene-2-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]acetate is sourced from PubChem (CID 91293973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).