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

C21H19F2N3O3S — CID 53061062

IUPACethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2F)=Nc2ccccc2N1
InChIInChI=1S/C21H19F2N3O3S/c1-2-29-21(28)11-14-10-20(26-18-6-4-3-5-17(18)24-14)30-12-19(27)25-16-8-7-13(22)9-15(16)23/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyPDYNHPQJVWARFY-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061062) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061062
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Nameethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2F)=Nc2ccccc2N1
InChIInChI=1S/C21H19F2N3O3S/c1-2-29-21(28)11-14-10-20(26-18-6-4-3-5-17(18)24-14)30-12-19(27)25-16-8-7-13(22)9-15(16)23/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyPDYNHPQJVWARFY-UHFFFAOYSA-N
XLogP4.63
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061089
ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061050
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-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061096
ethyl 2-[4-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066112
ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060949
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
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
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 ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061062) is ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2F)=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is PDYNHPQJVWARFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-2-29-21(28)11-14-10-20(26-18-6-4-3-5-17(18)24-14)30-12-19(27)25-16-8-7-13(22)9-15(16)23/h3-10,24H,2,11-12H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 431.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).