ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate

C25H24N4O4S — CID 1072904

IUPACethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIInChI=1S/C25H24N4O4S/c1-2-31-24(30)16-9-11-29(12-10-16)25(34)26-17-7-8-18-19(15-17)28-23(21-6-4-14-33-21)22(27-18)20-5-3-13-32-20/h3-8,13-16H,2,9-12H2,1H3,(H,26,34)
InChIKeyPTRBLWSVHYSWOS-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.12
Rot. Bonds5

About ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 1072904) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
PubChem CID1072904
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Nameethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIInChI=1S/C25H24N4O4S/c1-2-31-24(30)16-9-11-29(12-10-16)25(34)26-17-7-8-18-19(15-17)28-23(21-6-4-14-33-21)22(27-18)20-5-3-13-32-20/h3-8,13-16H,2,9-12H2,1H3,(H,26,34)
InChIKeyPTRBLWSVHYSWOS-UHFFFAOYSA-N
XLogP5.12
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
CID 135466781
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
ethyl 1-[2-(furan-2-yl)benzoyl]piperidine-4-carboxylate
CID 168527063
N-(2,3-dimethylquinoxalin-6-yl)-4-methylpiperidine-1-carbothioamide
CID 797648
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367
ethyl 1-[4-(furan-2-carbonylamino)benzoyl]piperidine-4-carboxylate
CID 27555217
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
N-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,4-diazepane-1-carboxamide
CID 11661346
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate (CID 1072904) is ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1.
What is the InChIKey of ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is PTRBLWSVHYSWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-2-31-24(30)16-9-11-29(12-10-16)25(34)26-17-7-8-18-19(15-17)28-23(21-6-4-14-33-21)22(27-18)20-5-3-13-32-20/h3-8,13-16H,2,9-12H2,1H3,(H,26,34).
What are the key properties of ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 1072904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).