(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-carboxylic acid

C19H18N4O6S2 — CID 90677848

IUPAC(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-carboxylic acid
SMILESCOC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C
InChIInChI=1S/C19H18N4O6S2/c1-22-12(19(28)29-2)7-11(21-22)10-8-31-17-14(16(25)23(17)15(10)18(26)27)20-13(24)6-9-4-3-5-30-9/h3-5,7,14,17H,6,8H2,1-2H3,(H,20,24)(H,26,27)/t14-,17-/m1/s1
InChIKeyWOEDCIDNNJWTOQ-RHSMWYFYSA-N
MW462.51 g/mol
LogP0.71
Rot. Bonds6

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 90677848) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID90677848
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Name(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-carboxylic acid
SMILESCOC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C
InChIInChI=1S/C19H18N4O6S2/c1-22-12(19(28)29-2)7-11(21-22)10-8-31-17-14(16(25)23(17)15(10)18(26)27)20-13(24)6-9-4-3-5-30-9/h3-5,7,14,17H,6,8H2,1-2H3,(H,20,24)(H,26,27)/t14-,17-/m1/s1
InChIKeyWOEDCIDNNJWTOQ-RHSMWYFYSA-N
XLogP0.71
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677845
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
benzhydryl (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 90677847
Ethyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260943
Ethyl 6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260972
Methyl 6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279159
Methyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279196
Ethyl 6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279231
Ethyl 6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46279248
Ethyl 1-[1-(t-butoxycarbonyl)azetidin-3-yl]-3-(thiophen-2-yl)-1h-pyrazole-5-carboxylate
CID 138857615
Ethyl 1-[1-(t-butoxycarbonyl)azetidin-3-yl]-5-(thiophen-2-yl)-1h-pyrazole-3-carboxylate
CID 138857616
Ethyl 1-methyl-3-{[(2-thienylmethyl)amino]carbonyl}-1H-pyrazole-5-carboxylate
CID 4765084

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 90677848) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is COC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is WOEDCIDNNJWTOQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c1-22-12(19(28)29-2)7-11(21-22)10-8-31-17-14(16(25)23(17)15(10)18(26)27)20-13(24)6-9-4-3-5-30-9/h3-5,7,14,17H,6,8H2,1-2H3,(H,20,24)(H,26,27)/t14-,17-/m1/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 90677848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).