butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H25ClN2O4S — CID 155556100

IUPACbutyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C21H25ClN2O4S/c1-3-4-11-28-21(27)18-13(2)12-29-20-17(19(26)24(18)20)23-16(25)10-7-14-5-8-15(22)9-6-14/h5-6,8-9,17,20H,3-4,7,10-12H2,1-2H3,(H,23,25)/t17-,20-/m1/s1
InChIKeyCPDLVJFHHYPLAN-YLJYHZDGSA-N
MW436.96 g/mol
LogP3.29
Rot. Bonds8

About butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155556100) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155556100
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Namebutyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C21H25ClN2O4S/c1-3-4-11-28-21(27)18-13(2)12-29-20-17(19(26)24(18)20)23-16(25)10-7-14-5-8-15(22)9-6-14/h5-6,8-9,17,20H,3-4,7,10-12H2,1-2H3,(H,23,25)/t17-,20-/m1/s1
InChIKeyCPDLVJFHHYPLAN-YLJYHZDGSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155556100) is butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(Cl)cc3)C(=O)N12.
What is the InChIKey of butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CPDLVJFHHYPLAN-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-3-4-11-28-21(27)18-13(2)12-29-20-17(19(26)24(18)20)23-16(25)10-7-14-5-8-15(22)9-6-14/h5-6,8-9,17,20H,3-4,7,10-12H2,1-2H3,(H,23,25)/t17-,20-/m1/s1.
What are the key properties of butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 436.96 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155556100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).