[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane

C32H53BrN4O3S — CID 172596599

IUPAC[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOC(CO)C3)c2\1.S
InChIInChI=1S/C32H51BrN4O3.H2S/c1-7-11-13-14-16-32(6,15-12-8-2)22-40-31-35-27-19-26(33)29(34-23(5)9-3)25(10-4)28(27)30(36-31)37-17-18-39-24(20-37)21-38;/h10,19,23-24,38H,7-9,11-18,20-22H2,1-6H3;1H2/b25-10-,34-29-;
InChIKeyYEDRQEXVDNBPJT-CVMBCCODSA-N
MW653.77 g/mol
LogP7.72
Rot. Bonds15

About [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane

[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane (PubChem CID 172596599) has the molecular formula C32H53BrN4O3S and a molecular weight of 653.77 g/mol. Its IUPAC name is [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane.

Molecular Properties

Compound Name[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane
PubChem CID172596599
Molecular FormulaC32H53BrN4O3S
Molecular Weight653.77 g/mol
Exact Mass652.30
IUPAC Name[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOC(CO)C3)c2\1.S
InChIInChI=1S/C32H51BrN4O3.H2S/c1-7-11-13-14-16-32(6,15-12-8-2)22-40-31-35-27-19-26(33)29(34-23(5)9-3)25(10-4)28(27)30(36-31)37-17-18-39-24(20-37)21-38;/h10,19,23-24,38H,7-9,11-18,20-22H2,1-6H3;1H2/b25-10-,34-29-;
InChIKeyYEDRQEXVDNBPJT-CVMBCCODSA-N
XLogP7.72
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane with MolForge

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Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596143
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596276
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methylheptoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172595981
(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172595989
1-[6-Bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
CID 172596005
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172596103
[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(ethylamino)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol
CID 172596116
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;molecular hydrogen
CID 172596142
4-[6-Bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-1,4-oxazepane;sulfane
CID 172596184

Frequently Asked Questions

What is the IUPAC name of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane?
The IUPAC name of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane (CID 172596599) is [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane.
What is the SMILES notation for [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane?
The canonical SMILES for [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCOC(CO)C3)c2\1.S.
What is the InChIKey of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane?
The InChIKey is YEDRQEXVDNBPJT-CVMBCCODSA-N. The full InChI is InChI=1S/C32H51BrN4O3.H2S/c1-7-11-13-14-16-32(6,15-12-8-2)22-40-31-35-27-19-26(33)29(34-23(5)9-3)25(10-4)28(27)30(36-31)37-17-18-39-24(20-37)21-38;/h10,19,23-24,38H,7-9,11-18,20-22H2,1-6H3;1H2/b25-10-,34-29-;.
What are the key properties of [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane?
[4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane has a molecular weight of 653.77 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]morpholin-2-yl]methanol;sulfane is sourced from PubChem (CID 172596599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).