ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate

C23H24ClN3O3S — CID 53061174

IUPACethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)Nc2cccc(Cl)c2)=Nc2cc(C)c(C)cc2N1
InChIInChI=1S/C23H24ClN3O3S/c1-4-30-23(29)12-18-11-22(27-20-9-15(3)14(2)8-19(20)25-18)31-13-21(28)26-17-7-5-6-16(24)10-17/h5-11,25H,4,12-13H2,1-3H3,(H,26,28)
InChIKeyMWQPNHDPXDQWTE-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.62
Rot. Bonds6

About ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 53061174) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID53061174
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Nameethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)Nc2cccc(Cl)c2)=Nc2cc(C)c(C)cc2N1
InChIInChI=1S/C23H24ClN3O3S/c1-4-30-23(29)12-18-11-22(27-20-9-15(3)14(2)8-19(20)25-18)31-13-21(28)26-17-7-5-6-16(24)10-17/h5-11,25H,4,12-13H2,1-3H3,(H,26,28)
InChIKeyMWQPNHDPXDQWTE-UHFFFAOYSA-N
XLogP5.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061164
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-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062
methyl 2-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53060977
ethyl 2-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061093
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
ethyl 4-amino-2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123893
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
ethyl 2-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061138
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 53061174) is ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)Nc2cccc(Cl)c2)=Nc2cc(C)c(C)cc2N1.
What is the InChIKey of ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is MWQPNHDPXDQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-4-30-23(29)12-18-11-22(27-20-9-15(3)14(2)8-19(20)25-18)31-13-21(28)26-17-7-5-6-16(24)10-17/h5-11,25H,4,12-13H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 457.98 g/mol, XLogP of 5.62, 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-(3-chloroanilino)-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 53061174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).