ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate

C26H30N4O4S — CID 11352407

IUPACethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C26H30N4O4S/c1-4-34-25(31)20-17-27-21-15-23(33-3)22(32-2)14-19(21)24(20)29-10-12-30(13-11-29)26(35)28-16-18-8-6-5-7-9-18/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,28,35)
InChIKeyIKPJHPQFDJLZQL-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.63
Rot. Bonds7

About ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate

ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate (PubChem CID 11352407) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate
PubChem CID11352407
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nameethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C26H30N4O4S/c1-4-34-25(31)20-17-27-21-15-23(33-3)22(32-2)14-19(21)24(20)29-10-12-30(13-11-29)26(35)28-16-18-8-6-5-7-9-18/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,28,35)
InChIKeyIKPJHPQFDJLZQL-UHFFFAOYSA-N
XLogP3.63
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate (CID 11352407) is ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate?
The InChIKey is IKPJHPQFDJLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-34-25(31)20-17-27-21-15-23(33-3)22(32-2)14-19(21)24(20)29-10-12-30(13-11-29)26(35)28-16-18-8-6-5-7-9-18/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,28,35).
What are the key properties of ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate?
ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzylcarbamothioyl)piperazin-1-yl]-6,7-dimethoxyquinoline-3-carboxylate is sourced from PubChem (CID 11352407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).