ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

C24H27N3O4S — CID 95066167

IUPACethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(S[C@@H](C)C(=O)NCc2cccc(OC)c2)=Nc2ccccc2N1
InChIInChI=1S/C24H27N3O4S/c1-4-31-23(28)14-18-13-22(27-21-11-6-5-10-20(21)26-18)32-16(2)24(29)25-15-17-8-7-9-19(12-17)30-3/h5-13,16,26H,4,14-15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyBIGOXMUACSGVBG-INIZCTEOSA-N
MW453.56 g/mol
LogP4.43
Rot. Bonds8

About ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate

ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (PubChem CID 95066167) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
PubChem CID95066167
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
SMILESCCOC(=O)CC1=CC(S[C@@H](C)C(=O)NCc2cccc(OC)c2)=Nc2ccccc2N1
InChIInChI=1S/C24H27N3O4S/c1-4-31-23(28)14-18-13-22(27-21-11-6-5-10-20(21)26-18)32-16(2)24(29)25-15-17-8-7-9-19(12-17)30-3/h5-13,16,26H,4,14-15H2,1-3H3,(H,25,29)/t16-/m0/s1
InChIKeyBIGOXMUACSGVBG-INIZCTEOSA-N
XLogP4.43
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061146
ethyl 2-[4-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061131
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060872
ethyl 2-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061089
ethyl 2-[4-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061118
ethyl 2-[4-[(2S)-1-(2,5-difluoroanilino)-1-oxobutan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066139
methyl 2-[4-[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 95066106
(2S)-N-[(3-ethoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 92675328
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 122140434
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 86918511
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
N-[(3-methoxyphenyl)methyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78840907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate (CID 95066167) is ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is CCOC(=O)CC1=CC(S[C@@H](C)C(=O)NCc2cccc(OC)c2)=Nc2ccccc2N1.
What is the InChIKey of ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
The InChIKey is BIGOXMUACSGVBG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-31-23(28)14-18-13-22(27-21-11-6-5-10-20(21)26-18)32-16(2)24(29)25-15-17-8-7-9-19(12-17)30-3/h5-13,16,26H,4,14-15H2,1-3H3,(H,25,29)/t16-/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate?
ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate has a molecular weight of 453.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 95066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).