methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate

C20H20N2O2S — CID 53033481

IUPACmethyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCc2ccc(C)cc2)=Nc2ccccc2N1
InChIInChI=1S/C20H20N2O2S/c1-14-7-9-15(10-8-14)13-25-19-11-16(12-20(23)24-2)21-17-5-3-4-6-18(17)22-19/h3-11,21H,12-13H2,1-2H3
InChIKeyXEGNATJGNVNKEQ-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.83
Rot. Bonds4

About methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate

methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53033481) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53033481
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCOC(=O)CC1=CC(SCc2ccc(C)cc2)=Nc2ccccc2N1
InChIInChI=1S/C20H20N2O2S/c1-14-7-9-15(10-8-14)13-25-19-11-16(12-20(23)24-2)21-17-5-3-4-6-18(17)22-19/h3-11,21H,12-13H2,1-2H3
InChIKeyXEGNATJGNVNKEQ-UHFFFAOYSA-N
XLogP4.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061001
methyl 2-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53005473
methyl 2-[4-[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066088
methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53060977
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062
ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061096
ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061093
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
ethyl 2-[4-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061146
ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066139
ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 166604017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate (CID 53033481) is methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate is COC(=O)CC1=CC(SCc2ccc(C)cc2)=Nc2ccccc2N1.
What is the InChIKey of methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is XEGNATJGNVNKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-7-9-15(10-8-14)13-25-19-11-16(12-20(23)24-2)21-17-5-3-4-6-18(17)22-19/h3-11,21H,12-13H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate?
methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 352.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53033481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).