(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H19ClN4O6S — CID 67697449

IUPAC(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CS[C@H]3N2C(=O)C3(Cl)C(OC(C)=O)c2cn(C)nn2)cc1
InChIInChI=1S/C20H19ClN4O6S/c1-11(26)31-16(14-8-24(2)23-22-14)20(21)18(28)25-15(10-32-19(20)25)17(27)30-9-12-4-6-13(29-3)7-5-12/h4-8,10,16,19H,9H2,1-3H3/t16?,19-,20?/m1/s1
InChIKeyKNKKRXCNIKGWLB-NQKNOSNGSA-N
MW478.91 g/mol
LogP1.91
Rot. Bonds7

About (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67697449) has the molecular formula C20H19ClN4O6S and a molecular weight of 478.91 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67697449
Molecular FormulaC20H19ClN4O6S
Molecular Weight478.91 g/mol
Exact Mass478.07
IUPAC Name(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=CS[C@H]3N2C(=O)C3(Cl)C(OC(C)=O)c2cn(C)nn2)cc1
InChIInChI=1S/C20H19ClN4O6S/c1-11(26)31-16(14-8-24(2)23-22-14)20(21)18(28)25-15(10-32-19(20)25)17(27)30-9-12-4-6-13(29-3)7-5-12/h4-8,10,16,19H,9H2,1-3H3/t16?,19-,20?/m1/s1
InChIKeyKNKKRXCNIKGWLB-NQKNOSNGSA-N
XLogP1.91
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (5R)-6-[acetyloxy(6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22869896
(4-nitrophenyl)methyl (5S,6S)-6-[acetyloxy-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 68688925
(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158296057
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58521574
(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 (6S)-7-acetamido-3-(chloromethyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388444
(4-methoxyphenyl)methyl (5R)-6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(2H-triazol-4-yl)propylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67863744
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
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CID 61285978
(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate
CID 57149582
(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
CID 139805388
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11091424

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67697449) is (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=CS[C@H]3N2C(=O)C3(Cl)C(OC(C)=O)c2cn(C)nn2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KNKKRXCNIKGWLB-NQKNOSNGSA-N. The full InChI is InChI=1S/C20H19ClN4O6S/c1-11(26)31-16(14-8-24(2)23-22-14)20(21)18(28)25-15(10-32-19(20)25)17(27)30-9-12-4-6-13(29-3)7-5-12/h4-8,10,16,19H,9H2,1-3H3/t16?,19-,20?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 478.91 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67697449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).