methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate

C30H34N6OS — CID 69086474

IUPACmethyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc2nc(C=Cc3ccccn3)nc(NCCCCCC/N=C(/Nc3ccccc3)SC)c2c1
InChIInChI=1S/C30H34N6OS/c1-37-25-16-17-27-26(22-25)29(36-28(35-27)18-15-23-12-8-11-19-31-23)32-20-9-3-4-10-21-33-30(38-2)34-24-13-6-5-7-14-24/h5-8,11-19,22H,3-4,9-10,20-21H2,1-2H3,(H,33,34)(H,32,35,36)
InChIKeyBDQDIEJIFNRCKB-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.01
Rot. Bonds12

About methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate

methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate (PubChem CID 69086474) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate
PubChem CID69086474
Molecular FormulaC30H34N6OS
Molecular Weight526.71 g/mol
Exact Mass526.25
IUPAC Namemethyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate
SMILESCOc1ccc2nc(C=Cc3ccccn3)nc(NCCCCCC/N=C(/Nc3ccccc3)SC)c2c1
InChIInChI=1S/C30H34N6OS/c1-37-25-16-17-27-26(22-25)29(36-28(35-27)18-15-23-12-8-11-19-31-23)32-20-9-3-4-10-21-33-30(38-2)34-24-13-6-5-7-14-24/h5-8,11-19,22H,3-4,9-10,20-21H2,1-2H3,(H,33,34)(H,32,35,36)
InChIKeyBDQDIEJIFNRCKB-UHFFFAOYSA-N
XLogP7.01
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate?
The IUPAC name of methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate (CID 69086474) is methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate.
What is the SMILES notation for methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate?
The canonical SMILES for methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate is COc1ccc2nc(C=Cc3ccccn3)nc(NCCCCCC/N=C(/Nc3ccccc3)SC)c2c1.
What is the InChIKey of methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate?
The InChIKey is BDQDIEJIFNRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-37-25-16-17-27-26(22-25)29(36-28(35-27)18-15-23-12-8-11-19-31-23)32-20-9-3-4-10-21-33-30(38-2)34-24-13-6-5-7-14-24/h5-8,11-19,22H,3-4,9-10,20-21H2,1-2H3,(H,33,34)(H,32,35,36).
What are the key properties of methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate?
methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate has a molecular weight of 526.71 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[6-[[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]amino]hexyl]-N-phenylcarbamimidothioate is sourced from PubChem (CID 69086474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).