benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate

C19H20N2O5S — CID 130357718

IUPACbenzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate
SMILESCOC(=O)C[C@H]1C(=O)Nc2sc(C)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c1-12-8-14-10-21(19(24)26-11-13-6-4-3-5-7-13)15(9-16(22)25-2)17(23)20-18(14)27-12/h3-8,15H,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyPLNIVHWENKMYAZ-HNNXBMFYSA-N
MW388.45 g/mol
LogP3.08
Rot. Bonds4

About benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate

benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate (PubChem CID 130357718) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate
PubChem CID130357718
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namebenzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate
SMILESCOC(=O)C[C@H]1C(=O)Nc2sc(C)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c1-12-8-14-10-21(19(24)26-11-13-6-4-3-5-7-13)15(9-16(22)25-2)17(23)20-18(14)27-12/h3-8,15H,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyPLNIVHWENKMYAZ-HNNXBMFYSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
methyl 2-[(2S,5S)-5-(2-methoxy-2-oxoethyl)-3,6-dioxo-1,4-bis(2-oxo-2-phenylmethoxyethyl)piperazin-2-yl]acetate
CID 11215029
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl 6-bromo-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate;methyl acetate
CID 145355509
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4927877
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
methyl 2-[3-oxo-1-[2-(4-phenylmethoxyphenoxy)acetyl]piperazin-2-yl]acetate
CID 47005065
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560174
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate?
The IUPAC name of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate (CID 130357718) is benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate is COC(=O)C[C@H]1C(=O)Nc2sc(C)cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate?
The InChIKey is PLNIVHWENKMYAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-8-14-10-21(19(24)26-11-13-6-4-3-5-7-13)15(9-16(22)25-2)17(23)20-18(14)27-12/h3-8,15H,9-11H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate?
benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(2-methoxy-2-oxoethyl)-7-methyl-2-oxo-3,5-dihydro-1H-thieno[2,3-e][1,4]diazepine-4-carboxylate is sourced from PubChem (CID 130357718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).