methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20N4O6S2 — CID 90677846

IUPACmethyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc(C(=O)OC)n(C)n2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChIInChI=1S/C20H20N4O6S2/c1-23-13(19(27)29-2)8-12(22-23)11-9-32-18-15(17(26)24(18)16(11)20(28)30-3)21-14(25)7-10-5-4-6-31-10/h4-6,8,15,18H,7,9H2,1-3H3,(H,21,25)/t15-,18-/m1/s1
InChIKeyJJCCOEPROZWPFA-CRAIPNDOSA-N
MW476.54 g/mol
LogP0.79
Rot. Bonds6

About methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90677846) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID90677846
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC Namemethyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc(C(=O)OC)n(C)n2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChIInChI=1S/C20H20N4O6S2/c1-23-13(19(27)29-2)8-12(22-23)11-9-32-18-15(17(26)24(18)16(11)20(28)30-3)21-14(25)7-10-5-4-6-31-10/h4-6,8,15,18H,7,9H2,1-3H3,(H,21,25)/t15-,18-/m1/s1
InChIKeyJJCCOEPROZWPFA-CRAIPNDOSA-N
XLogP0.79
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90677846) is methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc(C(=O)OC)n(C)n2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12.
What is the InChIKey of methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is JJCCOEPROZWPFA-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-23-13(19(27)29-2)8-12(22-23)11-9-32-18-15(17(26)24(18)16(11)20(28)30-3)21-14(25)7-10-5-4-6-31-10/h4-6,8,15,18H,7,9H2,1-3H3,(H,21,25)/t15-,18-/m1/s1.
What are the key properties of methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90677846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).