methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate

C23H24BrN3O3S — CID 53061164

IUPACmethyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)c(C)c2)=Nc2cc(C)c(C)cc2N1
InChIInChI=1S/C23H24BrN3O3S/c1-13-8-19-20(9-14(13)2)27-22(10-17(25-19)11-23(29)30-4)31-12-21(28)26-16-5-6-18(24)15(3)7-16/h5-10,25H,11-12H2,1-4H3,(H,26,28)
InChIKeyCUNRUJKUKKFPIM-UHFFFAOYSA-N
MW502.43 g/mol
LogP5.65
Rot. Bonds5

About methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061164) has the molecular formula C23H24BrN3O3S and a molecular weight of 502.43 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061164
Molecular FormulaC23H24BrN3O3S
Molecular Weight502.43 g/mol
Exact Mass501.07
IUPAC Namemethyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)c(C)c2)=Nc2cc(C)c(C)cc2N1
InChIInChI=1S/C23H24BrN3O3S/c1-13-8-19-20(9-14(13)2)27-22(10-17(25-19)11-23(29)30-4)31-12-21(28)26-16-5-6-18(24)15(3)7-16/h5-10,25H,11-12H2,1-4H3,(H,26,28)
InChIKeyCUNRUJKUKKFPIM-UHFFFAOYSA-N
XLogP5.65
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061174
ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061050
N-(4-bromo-3-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684599
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695168
N-(4-bromo-3-methylphenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16955493
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(4-bromo-3-methylphenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498956
2-(4-amino-3-chlorophenyl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 79130220
methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
CID 53033481
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482
N-(4-bromo-3-methylphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5144600
2-(4-bromo-3-methylanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26508863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061164) is methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)c(C)c2)=Nc2cc(C)c(C)cc2N1.
What is the InChIKey of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is CUNRUJKUKKFPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3S/c1-13-8-19-20(9-14(13)2)27-22(10-17(25-19)11-23(29)30-4)31-12-21(28)26-16-5-6-18(24)15(3)7-16/h5-10,25H,11-12H2,1-4H3,(H,26,28).
What are the key properties of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 502.43 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).