(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H16N2O5S2 — CID 131715231

IUPAC(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)CC3S2)cc1
InChIInChI=1S/C20H16N2O5S2/c1-12-2-8-15(9-3-12)28-20-18(21-16(23)10-17(21)29-20)19(24)27-11-13-4-6-14(7-5-13)22(25)26/h2-9,17H,10-11H2,1H3
InChIKeyGFSBWDHWLNTYFL-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.21
Rot. Bonds6

About (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 131715231) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID131715231
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)CC3S2)cc1
InChIInChI=1S/C20H16N2O5S2/c1-12-2-8-15(9-3-12)28-20-18(21-16(23)10-17(21)29-20)19(24)27-11-13-4-6-14(7-5-13)22(25)26/h2-9,17H,10-11H2,1H3
InChIKeyGFSBWDHWLNTYFL-UHFFFAOYSA-N
XLogP4.21
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54317360
(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
(4-nitrophenyl)methyl (5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70487285
(4-nitrophenyl)methyl (5R)-7-oxo-3-(3,3,3-trifluoro-2-oxopropyl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433768
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694
(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413451
4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
CID 70570679
(4-nitrophenyl)methyl (5S)-3-(oxan-2-yloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70595734
(4-nitrophenyl)methyl (5R)-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532252
(5S)-3-[2-[4-[(4-nitrophenyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57243337
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 131715231) is (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccc(SC2=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)CC3S2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GFSBWDHWLNTYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-12-2-8-15(9-3-12)28-20-18(21-16(23)10-17(21)29-20)19(24)27-11-13-4-6-14(7-5-13)22(25)26/h2-9,17H,10-11H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 131715231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).