(4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C33H24Cl3N3O8S2 — CID 10190703

IUPAC(4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)=CS[C@H]12
InChIInChI=1S/C33H24Cl3N3O8S2/c34-20-5-9-25(24(36)12-20)47-26-10-6-21(35)13-27(26)45-16-19-17-49-32-29(37-28(40)14-23-2-1-11-48-23)31(41)38(32)30(19)33(42)46-15-18-3-7-22(8-4-18)39(43)44/h1-13,17,29-30,32H,14-16H2,(H,37,40)/t29-,30?,32-/m1/s1
InChIKeyZUFMLNNICULDMY-RTKSSOPPSA-N
MW761.06 g/mol
LogP7.43
Rot. Bonds12

About (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

(4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 10190703) has the molecular formula C33H24Cl3N3O8S2 and a molecular weight of 761.06 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID10190703
Molecular FormulaC33H24Cl3N3O8S2
Molecular Weight761.06 g/mol
Exact Mass759.01
IUPAC Name(4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)=CS[C@H]12
InChIInChI=1S/C33H24Cl3N3O8S2/c34-20-5-9-25(24(36)12-20)47-26-10-6-21(35)13-27(26)45-16-19-17-49-32-29(37-28(40)14-23-2-1-11-48-23)31(41)38(32)30(19)33(42)46-15-18-3-7-22(8-4-18)39(43)44/h1-13,17,29-30,32H,14-16H2,(H,37,40)/t29-,30?,32-/m1/s1
InChIKeyZUFMLNNICULDMY-RTKSSOPPSA-N
XLogP7.43
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.06
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 10190703) is (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(COc3cc(Cl)ccc3Oc3ccc(Cl)cc3Cl)=CS[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is ZUFMLNNICULDMY-RTKSSOPPSA-N. The full InChI is InChI=1S/C33H24Cl3N3O8S2/c34-20-5-9-25(24(36)12-20)47-26-10-6-21(35)13-27(26)45-16-19-17-49-32-29(37-28(40)14-23-2-1-11-48-23)31(41)38(32)30(19)33(42)46-15-18-3-7-22(8-4-18)39(43)44/h1-13,17,29-30,32H,14-16H2,(H,37,40)/t29-,30?,32-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
(4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 761.06 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 10190703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).