ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate

C22H26N4O3S — CID 162519026

IUPACethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate
SMILESCCOC(=O)C(O)(CNC(=S)Nc1c2c(cc3c1CCC3)CCC2)c1cnccn1
InChIInChI=1S/C22H26N4O3S/c1-2-29-20(27)22(28,18-12-23-9-10-24-18)13-25-21(30)26-19-16-7-3-5-14(16)11-15-6-4-8-17(15)19/h9-12,28H,2-8,13H2,1H3,(H2,25,26,30)
InChIKeyFNWVEFQOUPVDNQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.19
Rot. Bonds6

About ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate

ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate (PubChem CID 162519026) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate
PubChem CID162519026
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nameethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate
SMILESCCOC(=O)C(O)(CNC(=S)Nc1c2c(cc3c1CCC3)CCC2)c1cnccn1
InChIInChI=1S/C22H26N4O3S/c1-2-29-20(27)22(28,18-12-23-9-10-24-18)13-25-21(30)26-19-16-7-3-5-14(16)11-15-6-4-8-17(15)19/h9-12,28H,2-8,13H2,1H3,(H2,25,26,30)
InChIKeyFNWVEFQOUPVDNQ-UHFFFAOYSA-N
XLogP2.19
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate?
The IUPAC name of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate (CID 162519026) is ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate.
What is the SMILES notation for ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate?
The canonical SMILES for ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate is CCOC(=O)C(O)(CNC(=S)Nc1c2c(cc3c1CCC3)CCC2)c1cnccn1.
What is the InChIKey of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate?
The InChIKey is FNWVEFQOUPVDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-29-20(27)22(28,18-12-23-9-10-24-18)13-25-21(30)26-19-16-7-3-5-14(16)11-15-6-4-8-17(15)19/h9-12,28H,2-8,13H2,1H3,(H2,25,26,30).
What are the key properties of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate?
ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate has a molecular weight of 426.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-pyrazin-2-ylpropanoate is sourced from PubChem (CID 162519026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).