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

C21H19ClFN3O3S — CID 53061091

IUPACethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1
InChIInChI=1S/C21H19ClFN3O3S/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(23)9-15(16)22/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyVDEOMCQQBFMIBQ-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.14
Rot. Bonds6

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

ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061091) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061091
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Nameethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1
InChIInChI=1S/C21H19ClFN3O3S/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(23)9-15(16)22/h3-10,24H,2,11-12H2,1H3,(H,25,27)
InChIKeyVDEOMCQQBFMIBQ-UHFFFAOYSA-N
XLogP5.14
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061093
ethyl 2-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061050
methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066106
ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061096
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
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-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066112
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-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53060977
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
N-(2-chloro-4-fluorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061091) is ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(F)cc2Cl)=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is VDEOMCQQBFMIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/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(23)9-15(16)22/h3-10,24H,2,11-12H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 447.92 g/mol, XLogP of 5.14, 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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).