(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H18N2O5S — CID 57187443

IUPAC(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(c3ccco3)CS[C@H]3[C@@H](N)C(=O)N23)cc1
InChIInChI=1S/C19H18N2O5S/c1-24-12-6-4-11(5-7-12)9-26-19(23)16-13(14-3-2-8-25-14)10-27-18-15(20)17(22)21(16)18/h2-8,15,18H,9-10,20H2,1H3/t15-,18-/m0/s1
InChIKeyICYCLWWXIKPXRC-YJBOKZPZSA-N
MW386.43 g/mol
LogP1.99
Rot. Bonds5

About (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57187443) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID57187443
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(c3ccco3)CS[C@H]3[C@@H](N)C(=O)N23)cc1
InChIInChI=1S/C19H18N2O5S/c1-24-12-6-4-11(5-7-12)9-26-19(23)16-13(14-3-2-8-25-14)10-27-18-15(20)17(22)21(16)18/h2-8,15,18H,9-10,20H2,1H3/t15-,18-/m0/s1
InChIKeyICYCLWWXIKPXRC-YJBOKZPZSA-N
XLogP1.99
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15018330
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139661796
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038446
(4-methoxyphenyl)methyl 7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14554270
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14071002
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57263849
(4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174364423
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57203395
(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 66916734
(4-methoxyphenyl)methyl 7-amino-3-[(4-nitrophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159327798
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151909485

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57187443) is (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(c3ccco3)CS[C@H]3[C@@H](N)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ICYCLWWXIKPXRC-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-24-12-6-4-11(5-7-12)9-26-19(23)16-13(14-3-2-8-25-14)10-27-18-15(20)17(22)21(16)18/h2-8,15,18H,9-10,20H2,1H3/t15-,18-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).