1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C24H28N2O5S2 — CID 161377506

IUPAC1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESO=C(NC1(C(=O)O)CCCCC1)c1ccsc1.O=C1OC(c2ccsc2)=NC12CCCCC2
InChIInChI=1S/C12H15NO3S.C12H13NO2S/c14-10(9-4-7-17-8-9)13-12(11(15)16)5-2-1-3-6-12;14-11-12(5-2-1-3-6-12)13-10(15-11)9-4-7-16-8-9/h4,7-8H,1-3,5-6H2,(H,13,14)(H,15,16);4,7-8H,1-3,5-6H2
InChIKeyVRGOWXATSBIXBV-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.02
Rot. Bonds4

About 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 161377506) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID161377506
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESO=C(NC1(C(=O)O)CCCCC1)c1ccsc1.O=C1OC(c2ccsc2)=NC12CCCCC2
InChIInChI=1S/C12H15NO3S.C12H13NO2S/c14-10(9-4-7-17-8-9)13-12(11(15)16)5-2-1-3-6-12;14-11-12(5-2-1-3-6-12)13-10(15-11)9-4-7-16-8-9/h4,7-8H,1-3,5-6H2,(H,13,14)(H,15,16);4,7-8H,1-3,5-6H2
InChIKeyVRGOWXATSBIXBV-UHFFFAOYSA-N
XLogP5.02
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 161377506) is 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is O=C(NC1(C(=O)O)CCCCC1)c1ccsc1.O=C1OC(c2ccsc2)=NC12CCCCC2.
What is the InChIKey of 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is VRGOWXATSBIXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S.C12H13NO2S/c14-10(9-4-7-17-8-9)13-12(11(15)16)5-2-1-3-6-12;14-11-12(5-2-1-3-6-12)13-10(15-11)9-4-7-16-8-9/h4,7-8H,1-3,5-6H2,(H,13,14)(H,15,16);4,7-8H,1-3,5-6H2.
What are the key properties of 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 488.63 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid;2-thiophen-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 161377506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).