(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H21ClN2O5S2 — CID 174366392

IUPAC(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)NC1C(=O)N2CC(Sc3ccccc3-c3ccco3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C25H21ClN2O5S2/c26-16-9-7-15(8-10-16)12-20(29)27-21-22(30)28-13-25(24(31)32,14-34-23(21)28)35-19-6-2-1-4-17(19)18-5-3-11-33-18/h1-11,21,23H,12-14H2,(H,27,29)(H,31,32)/t21?,23-,25?/m1/s1
InChIKeyNXUHWUIHXULONR-XRODLIKFSA-N
MW529.04 g/mol
LogP4.16
Rot. Bonds7

About (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 174366392) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID174366392
Molecular FormulaC25H21ClN2O5S2
Molecular Weight529.04 g/mol
Exact Mass528.06
IUPAC Name(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)NC1C(=O)N2CC(Sc3ccccc3-c3ccco3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C25H21ClN2O5S2/c26-16-9-7-15(8-10-16)12-20(29)27-21-22(30)28-13-25(24(31)32,14-34-23(21)28)35-19-6-2-1-4-17(19)18-5-3-11-33-18/h1-11,21,23H,12-14H2,(H,27,29)(H,31,32)/t21?,23-,25?/m1/s1
InChIKeyNXUHWUIHXULONR-XRODLIKFSA-N
XLogP4.16
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 174366392) is (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccc(Cl)cc1)NC1C(=O)N2CC(Sc3ccccc3-c3ccco3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is NXUHWUIHXULONR-XRODLIKFSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c26-16-9-7-15(8-10-16)12-20(29)27-21-22(30)28-13-25(24(31)32,14-34-23(21)28)35-19-6-2-1-4-17(19)18-5-3-11-33-18/h1-11,21,23H,12-14H2,(H,27,29)(H,31,32)/t21?,23-,25?/m1/s1.
What are the key properties of (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 529.04 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 174366392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).