3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one

C12H17N3O3S — CID 126702794

IUPAC3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=C(N=O)C1=C(SCCN)CC2C(C(C)O)C(=O)N12
InChIInChI=1S/C12H17N3O3S/c1-6(14-18)11-9(19-4-3-13)5-8-10(7(2)16)12(17)15(8)11/h7-8,10,16H,1,3-5,13H2,2H3
InChIKeyRTGOETZGXDOLJE-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.78
Rot. Bonds6

About 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one

3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 126702794) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID126702794
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=C(N=O)C1=C(SCCN)CC2C(C(C)O)C(=O)N12
InChIInChI=1S/C12H17N3O3S/c1-6(14-18)11-9(19-4-3-13)5-8-10(7(2)16)12(17)15(8)11/h7-8,10,16H,1,3-5,13H2,2H3
InChIKeyRTGOETZGXDOLJE-UHFFFAOYSA-N
XLogP0.78
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one with MolForge

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Related Compounds

(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
CID 71749470
(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154
(5R,6S)-6-(1-hydroxyethyl)-3-[2-(methyliminomethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 169441459
6-amino-3-(2-aminoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70579051
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
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
3-(3-aminopropylsulfanylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506738

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 126702794) is 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one is C=C(N=O)C1=C(SCCN)CC2C(C(C)O)C(=O)N12.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is RTGOETZGXDOLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6(14-18)11-9(19-4-3-13)5-8-10(7(2)16)12(17)15(8)11/h7-8,10,16H,1,3-5,13H2,2H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 283.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-6-(1-hydroxyethyl)-2-(1-nitrosoethenyl)-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 126702794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).