(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium

C22H28N3O3S+ — CID 135808575

IUPAC(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium
SMILESCC[NH+](CCSc1ccc(C)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C22H27N3O3S/c1-5-25(10-11-29-16-8-6-15(2)7-9-16)14-21-23-18-13-20(28-4)19(27-3)12-17(18)22(26)24-21/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,23,24,26)/p+1
InChIKeyCXFQSXGUNWLKQE-UHFFFAOYSA-O
MW414.55 g/mol
LogP2.45
Rot. Bonds9

About (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium

(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium (PubChem CID 135808575) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium.

Molecular Properties

Compound Name(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium
PubChem CID135808575
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium
SMILESCC[NH+](CCSc1ccc(C)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C22H27N3O3S/c1-5-25(10-11-29-16-8-6-15(2)7-9-16)14-21-23-18-13-20(28-4)19(27-3)12-17(18)22(26)24-21/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,23,24,26)/p+1
InChIKeyCXFQSXGUNWLKQE-UHFFFAOYSA-O
XLogP2.45
TPSA68.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(2-methylphenoxy)ethyl]azanium
CID 135808535
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-(2-phenoxyethyl)azanium
CID 135808539
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[2-(2,5-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 135808641
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[(3-methoxyphenyl)methyl]azanium
CID 135808561
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 135808711
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 135808573
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]azanium
CID 135808553
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 135808715
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 135808683
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 135808677
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium?
The IUPAC name of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium (CID 135808575) is (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium.
What is the SMILES notation for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium?
The canonical SMILES for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium is CC[NH+](CCSc1ccc(C)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium?
The InChIKey is CXFQSXGUNWLKQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-5-25(10-11-29-16-8-6-15(2)7-9-16)14-21-23-18-13-20(28-4)19(27-3)12-17(18)22(26)24-21/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,23,24,26)/p+1.
What are the key properties of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium?
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium has a molecular weight of 414.55 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[2-(4-methylphenyl)sulfanylethyl]azanium is sourced from PubChem (CID 135808575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).