benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H26N2O4S — CID 15614706

IUPACbenzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCc3ccccc3)=C(SCCN(C)C)CC12
InChIInChI=1S/C20H26N2O4S/c1-13(23)17-15-11-16(27-10-9-21(2)3)18(22(15)19(17)24)20(25)26-12-14-7-5-4-6-8-14/h4-8,13,15,17,23H,9-12H2,1-3H3
InChIKeyHPWNZXNTLYZIJS-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.85
Rot. Bonds8

About benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15614706) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15614706
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namebenzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCc3ccccc3)=C(SCCN(C)C)CC12
InChIInChI=1S/C20H26N2O4S/c1-13(23)17-15-11-16(27-10-9-21(2)3)18(22(15)19(17)24)20(25)26-12-14-7-5-4-6-8-14/h4-8,13,15,17,23H,9-12H2,1-3H3
InChIKeyHPWNZXNTLYZIJS-UHFFFAOYSA-N
XLogP1.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
CID 70449669
benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139645813
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70433166

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15614706) is benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCc3ccccc3)=C(SCCN(C)C)CC12.
What is the InChIKey of benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HPWNZXNTLYZIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13(23)17-15-11-16(27-10-9-21(2)3)18(22(15)19(17)24)20(25)26-12-14-7-5-4-6-8-14/h4-8,13,15,17,23H,9-12H2,1-3H3.
What are the key properties of benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15614706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).