2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine

C21H25N3O3S — CID 2766004

IUPAC2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccccc2)n1CCCOC
InChIInChI=1S/C21H25N3O3S/c1-25-11-7-10-24-20(22)16-12-18(26-2)19(27-3)13-17(16)23-21(24)28-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,22H,7,10-11,14H2,1-3H3/b22-20-
InChIKeyJEGAYGAAMNGXGG-XDOYNYLZSA-N
MW399.52 g/mol
LogP3.86
Rot. Bonds9

About 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine

2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine (PubChem CID 2766004) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine.

Molecular Properties

Compound Name2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine
PubChem CID2766004
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccccc2)n1CCCOC
InChIInChI=1S/C21H25N3O3S/c1-25-11-7-10-24-20(22)16-12-18(26-2)19(27-3)13-17(16)23-21(24)28-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,22H,7,10-11,14H2,1-3H3/b22-20-
InChIKeyJEGAYGAAMNGXGG-XDOYNYLZSA-N
XLogP3.86
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxybenzyl)-6,7-dimethoxy-2-[(4-methylbenzyl)sulfanyl]-4(3H)-quinazolinimine
CID 1489267
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6,7-dimethoxyquinazoline-2(1H)-thione
CID 16001900
1H-Quinazoline-2-thione, 6,7-dimethoxy-4-(4-methylbenzylamino)-
CID 6426428
2-[(2,5-dimethylbenzyl)sulfanyl]-6,7-dimethoxy-3-(4-methoxybenzyl)-4(3H)-quinazolinimine
CID 1482680
6,7-dimethoxy-3-(3-methoxypropyl)-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-4(3H)-quinazolinimine
CID 2766003
8,9-dimethoxy-5-[(4-methylbenzyl)sulfanyl]imidazo[1,2-c]quinazolin-2(3H)-one
CID 3563808
8,9-dimethoxy-5-[(2-methylbenzyl)sulfanyl]imidazo[1,2-c]quinazolin-2(3H)-one
CID 3849624
4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
CID 4204373
5-(benzylsulfanyl)-8,9-dimethoxyimidazo[1,2-c]quinazolin-2(3H)-one
CID 4221074
5-(allylsulfanyl)-8,9-dimethoxyimidazo[1,2-c]quinazolin-2(3H)-one
CID 5094312
6,7-dimethoxy-4-{[2-(4-methylphenyl)ethyl]amino}quinazoline-2(1H)-thione
CID 15996835
6,7-Dimethoxy-4-{[(4-methoxyphenyl)methyl]amino}-1,2-dihydroquinazoline-2-thione
CID 15997297

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine?
The IUPAC name of 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine (CID 2766004) is 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine.
What is the SMILES notation for 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine?
The canonical SMILES for 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccccc2)n1CCCOC.
What is the InChIKey of 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine?
The InChIKey is JEGAYGAAMNGXGG-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-25-11-7-10-24-20(22)16-12-18(26-2)19(27-3)13-17(16)23-21(24)28-14-15-8-5-4-6-9-15/h4-6,8-9,12-13,22H,7,10-11,14H2,1-3H3/b22-20-.
What are the key properties of 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine?
2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine has a molecular weight of 399.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-4-imine is sourced from PubChem (CID 2766004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).