ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C22H22FN3O3S — CID 53061089

IUPACethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)NCc2ccc(F)cc2)=Nc2ccccc2N1
InChIInChI=1S/C22H22FN3O3S/c1-2-29-22(28)12-17-11-21(26-19-6-4-3-5-18(19)25-17)30-14-20(27)24-13-15-7-9-16(23)10-8-15/h3-11,25H,2,12-14H2,1H3,(H,24,27)
InChIKeyHELGZVGTQJYGCO-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.17
Rot. Bonds7

About ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061089) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061089
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Nameethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)NCc2ccc(F)cc2)=Nc2ccccc2N1
InChIInChI=1S/C22H22FN3O3S/c1-2-29-22(28)12-17-11-21(26-19-6-4-3-5-18(19)25-17)30-14-20(27)24-13-15-7-9-16(23)10-8-15/h3-11,25H,2,12-14H2,1H3,(H,24,27)
InChIKeyHELGZVGTQJYGCO-UHFFFAOYSA-N
XLogP4.17
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062
ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061050
ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061093
ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 166604017
methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
CID 53033481
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-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061146
ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066167
ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061131
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061089) is ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)NCc2ccc(F)cc2)=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is HELGZVGTQJYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-2-29-22(28)12-17-11-21(26-19-6-4-3-5-18(19)25-17)30-14-20(27)24-13-15-7-9-16(23)10-8-15/h3-11,25H,2,12-14H2,1H3,(H,24,27).
What are the key properties of ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 427.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).