2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride

C29H31BrClN5O7S2 — CID 163326638

IUPAC2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
SMILESCCOc1cc(C(C2C(=O)N(C)C(=S)N(C)C2=O)C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1.Cl
InChIInChI=1S/C29H30BrN5O7S2.ClH/c1-6-41-18-13-15(12-17(30)23(18)42-14-19(36)31-16-10-8-7-9-11-16)20(21-24(37)32(2)28(43)33(3)25(21)38)22-26(39)34(4)29(44)35(5)27(22)40;/h7-13,20-22H,6,14H2,1-5H3,(H,31,36);1H
InChIKeyOJXVYPBVVKONBT-UHFFFAOYSA-N
MW741.09 g/mol
LogP3.03
Rot. Bonds9

About 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride

2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride (PubChem CID 163326638) has the molecular formula C29H31BrClN5O7S2 and a molecular weight of 741.09 g/mol. Its IUPAC name is 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
PubChem CID163326638
Molecular FormulaC29H31BrClN5O7S2
Molecular Weight741.09 g/mol
Exact Mass739.05
IUPAC Name2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride
SMILESCCOc1cc(C(C2C(=O)N(C)C(=S)N(C)C2=O)C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1.Cl
InChIInChI=1S/C29H30BrN5O7S2.ClH/c1-6-41-18-13-15(12-17(30)23(18)42-14-19(36)31-16-10-8-7-9-11-16)20(21-24(37)32(2)28(43)33(3)25(21)38)22-26(39)34(4)29(44)35(5)27(22)40;/h7-13,20-22H,6,14H2,1-5H3,(H,31,36);1H
InChIKeyOJXVYPBVVKONBT-UHFFFAOYSA-N
XLogP3.03
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.09
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3743537
2-[2-bromo-6-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-phenylacetamide
CID 126271386
2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126076197
2-[4-(anilinomethyl)-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539473
2-[2-bromo-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126262765
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259181
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557961
2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126264230
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
The IUPAC name of 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride (CID 163326638) is 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride is CCOc1cc(C(C2C(=O)N(C)C(=S)N(C)C2=O)C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1.Cl.
What is the InChIKey of 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
The InChIKey is OJXVYPBVVKONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O7S2.ClH/c1-6-41-18-13-15(12-17(30)23(18)42-14-19(36)31-16-10-8-7-9-11-16)20(21-24(37)32(2)28(43)33(3)25(21)38)22-26(39)34(4)29(44)35(5)27(22)40;/h7-13,20-22H,6,14H2,1-5H3,(H,31,36);1H.
What are the key properties of 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride?
2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride has a molecular weight of 741.09 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide;hydrochloride is sourced from PubChem (CID 163326638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).