(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]-N,N-dimethylprop-2-enamide;sulfane

C36H58BrN7O2S — CID 172596458

IUPAC(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]-N,N-dimethylprop-2-enamide;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.S
InChIInChI=1S/C36H56BrN7O2.H2S/c1-9-13-15-18-36(6,17-14-10-2)24-46-35-41-30-22-28(37)32(40-25(5)11-3)27(12-4)31(30)33(42-35)44-20-16-19-39-26(23-44)21-29(38)34(45)43(7)8;/h12,21-22,25H,9-11,13-20,23-24,38H2,1-8H3;1H2/b27-12-,29-21-,40-32-;
InChIKeyHOCMEPAVMASYET-RSKFNKMCSA-N
MW732.88 g/mol
LogP7.72
Rot. Bonds15

About (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]-N,N-dimethylprop-2-enamide;sulfane

(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]-N,N-dimethylprop-2-enamide;sulfane (PubChem CID 172596458) has the molecular formula C36H58BrN7O2S and a molecular weight of 732.88 g/mol. Its IUPAC name is (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]-N,N-dimethylprop-2-enamide;sulfane.

Molecular Properties

Compound Name(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]-N,N-dimethylprop-2-enamide;sulfane
PubChem CID172596458
Molecular FormulaC36H58BrN7O2S
Molecular Weight732.88 g/mol
Exact Mass731.36
IUPAC Name(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]-N,N-dimethylprop-2-enamide;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.S
InChIInChI=1S/C36H56BrN7O2.H2S/c1-9-13-15-18-36(6,17-14-10-2)24-46-35-41-30-22-28(37)32(40-25(5)11-3)27(12-4)31(30)33(42-35)44-20-16-19-39-26(23-44)21-29(38)34(45)43(7)8;/h12,21-22,25H,9-11,13-20,23-24,38H2,1-8H3;1H2/b27-12-,29-21-,40-32-;
InChIKeyHOCMEPAVMASYET-RSKFNKMCSA-N
XLogP7.72
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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]-N,N-dimethylprop-2-enamide;sulfane with MolForge

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Related Compounds

(Z)-2-amino-3-[1-(6-bromo-3-chloro-5-fluoro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596006
(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
(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596514
(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
(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
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172596094
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide
CID 172596097
(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-[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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596179

Frequently Asked Questions

What is the IUPAC name of (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]-N,N-dimethylprop-2-enamide;sulfane?
The IUPAC name of (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]-N,N-dimethylprop-2-enamide;sulfane (CID 172596458) is (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]-N,N-dimethylprop-2-enamide;sulfane.
What is the SMILES notation for (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]-N,N-dimethylprop-2-enamide;sulfane?
The canonical SMILES for (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]-N,N-dimethylprop-2-enamide;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.S.
What is the InChIKey of (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]-N,N-dimethylprop-2-enamide;sulfane?
The InChIKey is HOCMEPAVMASYET-RSKFNKMCSA-N. The full InChI is InChI=1S/C36H56BrN7O2.H2S/c1-9-13-15-18-36(6,17-14-10-2)24-46-35-41-30-22-28(37)32(40-25(5)11-3)27(12-4)31(30)33(42-35)44-20-16-19-39-26(23-44)21-29(38)34(45)43(7)8;/h12,21-22,25H,9-11,13-20,23-24,38H2,1-8H3;1H2/b27-12-,29-21-,40-32-;.
What are the key properties of (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]-N,N-dimethylprop-2-enamide;sulfane?
(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]-N,N-dimethylprop-2-enamide;sulfane has a molecular weight of 732.88 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-N,N-dimethylprop-2-enamide;sulfane is sourced from PubChem (CID 172596458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).