3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

C20H21N2O5S- — CID 4043078

IUPAC3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESCOc1cccc(C(C2=C([O-])OC3(CCCCC3)OC2=O)C(C#N)C(N)=S)c1
InChIInChI=1S/C20H22N2O5S/c1-25-13-7-5-6-12(10-13)15(14(11-21)17(22)28)16-18(23)26-20(27-19(16)24)8-3-2-4-9-20/h5-7,10,14-15,23H,2-4,8-9H2,1H3,(H2,22,28)/p-1
InChIKeyDSWLLZGCBANZDN-UHFFFAOYSA-M
MW401.46 g/mol
LogP2.01
Rot. Bonds5

About 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (PubChem CID 4043078) has the molecular formula C20H21N2O5S- and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.

Molecular Properties

Compound Name3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
PubChem CID4043078
Molecular FormulaC20H21N2O5S-
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESCOc1cccc(C(C2=C([O-])OC3(CCCCC3)OC2=O)C(C#N)C(N)=S)c1
InChIInChI=1S/C20H22N2O5S/c1-25-13-7-5-6-12(10-13)15(14(11-21)17(22)28)16-18(23)26-20(27-19(16)24)8-3-2-4-9-20/h5-7,10,14-15,23H,2-4,8-9H2,1H3,(H2,22,28)/p-1
InChIKeyDSWLLZGCBANZDN-UHFFFAOYSA-M
XLogP2.01
TPSA117.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 110349868
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
CID 10589507
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
(1-ethoxycyclohexyl)-(3-methoxyphenyl)methanamine
CID 116763600
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
(2S)-2-hydroxy-2-(3-methoxyphenyl)acetohydrazide
CID 124673307
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The IUPAC name of 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (CID 4043078) is 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.
What is the SMILES notation for 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The canonical SMILES for 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is COc1cccc(C(C2=C([O-])OC3(CCCCC3)OC2=O)C(C#N)C(N)=S)c1.
What is the InChIKey of 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The InChIKey is DSWLLZGCBANZDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O5S/c1-25-13-7-5-6-12(10-13)15(14(11-21)17(22)28)16-18(23)26-20(27-19(16)24)8-3-2-4-9-20/h5-7,10,14-15,23H,2-4,8-9H2,1H3,(H2,22,28)/p-1.
What are the key properties of 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate has a molecular weight of 401.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is sourced from PubChem (CID 4043078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).