(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C19H16ClN3O5S2 — CID 139632211

IUPAC(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESN[C@@H]1C(=O)N2C[C@](Sc3ccc(Cl)cc3)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C19H16ClN3O5S2/c20-12-3-7-14(8-4-12)29-19(10-22-16(24)15(21)17(22)30-19)18(25)28-9-11-1-5-13(6-2-11)23(26)27/h1-8,15,17H,9-10,21H2/t15-,17-,19-/m1/s1
InChIKeyDTQPYQJRQBLEQV-SZVBFZGTSA-N
MW465.94 g/mol
LogP3.02
Rot. Bonds6

About (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 139632211) has the molecular formula C19H16ClN3O5S2 and a molecular weight of 465.94 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID139632211
Molecular FormulaC19H16ClN3O5S2
Molecular Weight465.94 g/mol
Exact Mass465.02
IUPAC Name(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESN[C@@H]1C(=O)N2C[C@](Sc3ccc(Cl)cc3)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C19H16ClN3O5S2/c20-12-3-7-14(8-4-12)29-19(10-22-16(24)15(21)17(22)30-19)18(25)28-9-11-1-5-13(6-2-11)23(26)27/h1-8,15,17H,9-10,21H2/t15-,17-,19-/m1/s1
InChIKeyDTQPYQJRQBLEQV-SZVBFZGTSA-N
XLogP3.02
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 88605469
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54330068
(4-nitrophenyl)methyl (5R)-3-ethoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70410552
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(4-nitrophenyl)methyl (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184
(4-nitrophenyl)methyl (1R,5S,6R)-3-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
CID 102364023
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 139632211) is (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is N[C@@H]1C(=O)N2C[C@](Sc3ccc(Cl)cc3)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is DTQPYQJRQBLEQV-SZVBFZGTSA-N. The full InChI is InChI=1S/C19H16ClN3O5S2/c20-12-3-7-14(8-4-12)29-19(10-22-16(24)15(21)17(22)30-19)18(25)28-9-11-1-5-13(6-2-11)23(26)27/h1-8,15,17H,9-10,21H2/t15-,17-,19-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 465.94 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 139632211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).