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

C24H26ClN3O3S — CID 166604017

IUPACethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)NCc2ccccc2Cl)=Nc2cc(C)c(C)cc2N1
InChIInChI=1S/C24H26ClN3O3S/c1-4-31-24(30)12-18-11-23(28-21-10-16(3)15(2)9-20(21)27-18)32-14-22(29)26-13-17-7-5-6-8-19(17)25/h5-11,27H,4,12-14H2,1-3H3,(H,26,29)
InChIKeyKJBVCUOTJBUOKE-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.30
Rot. Bonds7

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

ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 166604017) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID166604017
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(SCC(=O)NCc2ccccc2Cl)=Nc2cc(C)c(C)cc2N1
InChIInChI=1S/C24H26ClN3O3S/c1-4-31-24(30)12-18-11-23(28-21-10-16(3)15(2)9-20(21)27-18)32-14-22(29)26-13-17-7-5-6-8-19(17)25/h5-11,27H,4,12-14H2,1-3H3,(H,26,29)
InChIKeyKJBVCUOTJBUOKE-UHFFFAOYSA-N
XLogP5.30
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061091
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
ethyl 2-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387389
N-[(2-chlorophenyl)methyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109438
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559
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-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061146
N-[(2-chlorophenyl)methyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126154095
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 2679540
N-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 166604017) is ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(SCC(=O)NCc2ccccc2Cl)=Nc2cc(C)c(C)cc2N1.
What is the InChIKey of ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is KJBVCUOTJBUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-4-31-24(30)12-18-11-23(28-21-10-16(3)15(2)9-20(21)27-18)32-14-22(29)26-13-17-7-5-6-8-19(17)25/h5-11,27H,4,12-14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 472.01 g/mol, XLogP of 5.30, 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-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-7,8-dimethyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 166604017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).