(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H21N3O6S4 — CID 70572494

IUPAC(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)N(C1C(=O)N2CC(CSc3oc(C)nc3C)(C(=O)O)CS[C@H]12)S(=O)c1cccs1
InChIInChI=1S/C19H21N3O6S4/c1-10-17(28-11(2)20-10)31-9-19(18(25)26)7-21-15(24)14(16(21)30-8-19)22(12(3)23)32(27)13-5-4-6-29-13/h4-6,14,16H,7-9H2,1-3H3,(H,25,26)/t14?,16-,19?,32?/m1/s1
InChIKeyVVSAZVUFKNENRM-NBBJNXSRSA-N
MW515.66 g/mol
LogP2.37
Rot. Bonds7

About (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70572494) has the molecular formula C19H21N3O6S4 and a molecular weight of 515.66 g/mol. Its IUPAC name is (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70572494
Molecular FormulaC19H21N3O6S4
Molecular Weight515.66 g/mol
Exact Mass515.03
IUPAC Name(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)N(C1C(=O)N2CC(CSc3oc(C)nc3C)(C(=O)O)CS[C@H]12)S(=O)c1cccs1
InChIInChI=1S/C19H21N3O6S4/c1-10-17(28-11(2)20-10)31-9-19(18(25)26)7-21-15(24)14(16(21)30-8-19)22(12(3)23)32(27)13-5-4-6-29-13/h4-6,14,16H,7-9H2,1-3H3,(H,25,26)/t14?,16-,19?,32?/m1/s1
InChIKeyVVSAZVUFKNENRM-NBBJNXSRSA-N
XLogP2.37
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-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-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70572494) is (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)N(C1C(=O)N2CC(CSc3oc(C)nc3C)(C(=O)O)CS[C@H]12)S(=O)c1cccs1.
What is the InChIKey of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is VVSAZVUFKNENRM-NBBJNXSRSA-N. The full InChI is InChI=1S/C19H21N3O6S4/c1-10-17(28-11(2)20-10)31-9-19(18(25)26)7-21-15(24)14(16(21)30-8-19)22(12(3)23)32(27)13-5-4-6-29-13/h4-6,14,16H,7-9H2,1-3H3,(H,25,26)/t14?,16-,19?,32?/m1/s1.
What are the key properties of (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[acetyl(thiophen-2-ylsulfinyl)amino]-3-[(2,4-dimethyl-1,3-oxazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70572494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).