7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H13NO3S — CID 56989324

IUPAC7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SC=Cc2ccccc2)CC2CC(=O)N12
InChIInChI=1S/C15H13NO3S/c17-13-9-11-8-12(14(15(18)19)16(11)13)20-7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,19)
InChIKeyKVUVDNOSBZQCCA-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.69
Rot. Bonds4

About 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56989324) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56989324
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SC=Cc2ccccc2)CC2CC(=O)N12
InChIInChI=1S/C15H13NO3S/c17-13-9-11-8-12(14(15(18)19)16(11)13)20-7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,19)
InChIKeyKVUVDNOSBZQCCA-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20545050
sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23670496
3-amino-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329076
3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70525417
(5S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413238
(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70504164
N-[4-[(Z)-2-phenylethenyl]sulfanylphenyl]acetamide
CID 73053859
2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
CID 70098226
(E)-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 95985178
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 86265578
S-[(E)-2-phenylethenyl] benzenecarbothioate
CID 14024326

Frequently Asked Questions

What is the IUPAC name of 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56989324) is 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(SC=Cc2ccccc2)CC2CC(=O)N12.
What is the InChIKey of 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KVUVDNOSBZQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-13-9-11-8-12(14(15(18)19)16(11)13)20-7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,19).
What are the key properties of 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56989324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).