(Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane

C33H53BrN6OS — CID 172596105

IUPAC(Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C\N)C3)c2\1.S
InChIInChI=1S/C33H51BrN6O.H2S/c1-7-11-13-17-33(6,16-12-8-2)23-41-32-38-28-21-27(34)30(37-24(5)9-3)26(10-4)29(28)31(39-32)40-20-14-19-36-25(22-40)15-18-35;/h10,15,18,21,24H,7-9,11-14,16-17,19-20,22-23,35H2,1-6H3;1H2/b18-15-,26-10-,37-30-;
InChIKeyMKCSZRSADWXHDA-VAZPIRTQSA-N
MW661.80 g/mol
LogP8.26
Rot. Bonds14

About (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane

(Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane (PubChem CID 172596105) has the molecular formula C33H53BrN6OS and a molecular weight of 661.80 g/mol. Its IUPAC name is (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane.

Molecular Properties

Compound Name(Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane
PubChem CID172596105
Molecular FormulaC33H53BrN6OS
Molecular Weight661.80 g/mol
Exact Mass660.32
IUPAC Name(Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C\N)C3)c2\1.S
InChIInChI=1S/C33H51BrN6O.H2S/c1-7-11-13-17-33(6,16-12-8-2)23-41-32-38-28-21-27(34)30(37-24(5)9-3)26(10-4)29(28)31(39-32)40-20-14-19-36-25(22-40)15-18-35;/h10,15,18,21,24H,7-9,11-14,16-17,19-20,22-23,35H2,1-6H3;1H2/b18-15-,26-10-,37-30-;
InChIKeyMKCSZRSADWXHDA-VAZPIRTQSA-N
XLogP8.26
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 58.26
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 (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-6-(4,4-difluoropentan-2-ylimino)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596187
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596581
(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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile;sulfane
CID 172595990
(Z)-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine;hydrate
CID 172596007
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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylnonoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;sulfane
CID 172596180
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 (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane?
The IUPAC name of (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane (CID 172596105) is (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane.
What is the SMILES notation for (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane?
The canonical SMILES for (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C\N)C3)c2\1.S.
What is the InChIKey of (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane?
The InChIKey is MKCSZRSADWXHDA-VAZPIRTQSA-N. The full InChI is InChI=1S/C33H51BrN6O.H2S/c1-7-11-13-17-33(6,16-12-8-2)23-41-32-38-28-21-27(34)30(37-24(5)9-3)26(10-4)29(28)31(39-32)40-20-14-19-36-25(22-40)15-18-35;/h10,15,18,21,24H,7-9,11-14,16-17,19-20,22-23,35H2,1-6H3;1H2/b18-15-,26-10-,37-30-;.
What are the key properties of (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane?
(Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane has a molecular weight of 661.80 g/mol, XLogP of 8.26, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenamine;sulfane is sourced from PubChem (CID 172596105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).