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

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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).