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

C22H23N3O4S2 — CID 66916734

IUPAC(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3ccc(N)cc3)CS[C@H]3C(N)C(=O)N23)cc1
InChIInChI=1S/C22H23N3O4S2/c1-28-16-6-2-13(3-7-16)10-29-22(27)19-14(11-30-17-8-4-15(23)5-9-17)12-31-21-18(24)20(26)25(19)21/h2-9,18,21H,10-12,23-24H2,1H3/t18?,21-/m0/s1
InChIKeyBYNALPRYBIHOOP-ZYZRXSCRSA-N
MW457.58 g/mol
LogP2.61
Rot. Bonds7

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

(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 66916734) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID66916734
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3ccc(N)cc3)CS[C@H]3C(N)C(=O)N23)cc1
InChIInChI=1S/C22H23N3O4S2/c1-28-16-6-2-13(3-7-16)10-29-22(27)19-14(11-30-17-8-4-15(23)5-9-17)12-31-21-18(24)20(26)25(19)21/h2-9,18,21H,10-12,23-24H2,1H3/t18?,21-/m0/s1
InChIKeyBYNALPRYBIHOOP-ZYZRXSCRSA-N
XLogP2.61
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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)-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71570947
(4-methoxyphenyl)methyl (6R)-7-amino-3-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67835823
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(3,4-diacetyloxybenzoyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88652145
(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,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 (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57187443
(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)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71568155
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]sulfanyl]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139680341
(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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (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) is (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3ccc(N)cc3)CS[C@H]3C(N)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BYNALPRYBIHOOP-ZYZRXSCRSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-28-16-6-2-13(3-7-16)10-29-22(27)19-14(11-30-17-8-4-15(23)5-9-17)12-31-21-18(24)20(26)25(19)21/h2-9,18,21H,10-12,23-24H2,1H3/t18?,21-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 66916734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).