methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C22H22N2O5S — CID 53005473

IUPACmethyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)c2cc(OC)ccc2OC)=Nc2ccccc2N1
InChIInChI=1S/C22H22N2O5S/c1-27-15-8-9-20(28-2)16(12-15)19(25)13-30-21-10-14(11-22(26)29-3)23-17-6-4-5-7-18(17)24-21/h4-10,12,23H,11,13H2,1-3H3
InChIKeyHXGPJJVUSHGXRH-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.22
Rot. Bonds7

About methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53005473) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53005473
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCC(=O)c2cc(OC)ccc2OC)=Nc2ccccc2N1
InChIInChI=1S/C22H22N2O5S/c1-27-15-8-9-20(28-2)16(12-15)19(25)13-30-21-10-14(11-22(26)29-3)23-17-6-4-5-7-18(17)24-21/h4-10,12,23H,11,13H2,1-3H3
InChIKeyHXGPJJVUSHGXRH-UHFFFAOYSA-N
XLogP4.22
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Related Compounds

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7886337
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 39006163
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 7488446
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethoxyphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792599
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(2,5-dimethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625228
1-(2,5-dimethoxyphenyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 18207893
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 23964948
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 6404288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53005473) is methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(SCC(=O)c2cc(OC)ccc2OC)=Nc2ccccc2N1.
What is the InChIKey of methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is HXGPJJVUSHGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-27-15-8-9-20(28-2)16(12-15)19(25)13-30-21-10-14(11-22(26)29-3)23-17-6-4-5-7-18(17)24-21/h4-10,12,23H,11,13H2,1-3H3.
What are the key properties of methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 426.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53005473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).