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

C17H16N2O4S2 — CID 67658451

IUPAC(6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESN[C@@H]1C(=O)N2CC(Sc3ccc(-c4ccco4)cc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C17H16N2O4S2/c18-13-14(20)19-8-17(16(21)22,9-24-15(13)19)25-11-5-3-10(4-6-11)12-2-1-7-23-12/h1-7,13,15H,8-9,18H2,(H,21,22)/t13-,15-,17?/m1/s1
InChIKeyDGNGNESMJPOMFQ-KQSHLBLPSA-N
MW376.46 g/mol
LogP2.10
Rot. Bonds4

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

(6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67658451) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67658451
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name(6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESN[C@@H]1C(=O)N2CC(Sc3ccc(-c4ccco4)cc3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C17H16N2O4S2/c18-13-14(20)19-8-17(16(21)22,9-24-15(13)19)25-11-5-3-10(4-6-11)12-2-1-7-23-12/h1-7,13,15H,8-9,18H2,(H,21,22)/t13-,15-,17?/m1/s1
InChIKeyDGNGNESMJPOMFQ-KQSHLBLPSA-N
XLogP2.10
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67658451) is (6R,7R)-7-amino-3-[4-(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,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is N[C@@H]1C(=O)N2CC(Sc3ccc(-c4ccco4)cc3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is DGNGNESMJPOMFQ-KQSHLBLPSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c18-13-14(20)19-8-17(16(21)22,9-24-15(13)19)25-11-5-3-10(4-6-11)12-2-1-7-23-12/h1-7,13,15H,8-9,18H2,(H,21,22)/t13-,15-,17?/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-[4-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67658451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).