(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C15H16ClN3O6S2 — CID 70544204

IUPAC(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)N(c1cccs1)C1(Cl)C(=O)N2CC(COC(N)=O)(C(=O)O)CS[C@@H]21
InChIInChI=1S/C15H16ClN3O6S2/c1-8(20)19(9-3-2-4-26-9)15(16)10(21)18-5-14(12(22)23,6-25-13(17)24)7-27-11(15)18/h2-4,11H,5-7H2,1H3,(H2,17,24)(H,22,23)/t11-,14?,15?/m1/s1
InChIKeyQXLABWNPSRMNPT-VCANKDNSSA-N
MW433.90 g/mol
LogP1.12
Rot. Bonds5

About (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70544204) has the molecular formula C15H16ClN3O6S2 and a molecular weight of 433.90 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70544204
Molecular FormulaC15H16ClN3O6S2
Molecular Weight433.90 g/mol
Exact Mass433.02
IUPAC Name(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)N(c1cccs1)C1(Cl)C(=O)N2CC(COC(N)=O)(C(=O)O)CS[C@@H]21
InChIInChI=1S/C15H16ClN3O6S2/c1-8(20)19(9-3-2-4-26-9)15(16)10(21)18-5-14(12(22)23,6-25-13(17)24)7-27-11(15)18/h2-4,11H,5-7H2,1H3,(H2,17,24)(H,22,23)/t11-,14?,15?/m1/s1
InChIKeyQXLABWNPSRMNPT-VCANKDNSSA-N
XLogP1.12
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70544204) is (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)N(c1cccs1)C1(Cl)C(=O)N2CC(COC(N)=O)(C(=O)O)CS[C@@H]21.
What is the InChIKey of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is QXLABWNPSRMNPT-VCANKDNSSA-N. The full InChI is InChI=1S/C15H16ClN3O6S2/c1-8(20)19(9-3-2-4-26-9)15(16)10(21)18-5-14(12(22)23,6-25-13(17)24)7-27-11(15)18/h2-4,11H,5-7H2,1H3,(H2,17,24)(H,22,23)/t11-,14?,15?/m1/s1.
What are the key properties of (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 433.90 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(carbamoyloxymethyl)-7-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70544204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).