benzhydryl (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-carboxylate

C31H26N4O6S2 — CID 90677844

IUPACbenzhydryl (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-carboxylate
SMILESCOC(=O)c1cc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]1
InChIInChI=1S/C31H26N4O6S2/c1-40-30(38)23-16-22(33-34-23)21-17-43-29-25(32-24(36)15-20-13-8-14-42-20)28(37)35(29)26(21)31(39)41-27(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,16,25,27,29H,15,17H2,1H3,(H,32,36)(H,33,34)/t25-,29-/m1/s1
InChIKeyYQLPDQLJZHECOG-VAVYLYDRSA-N
MW614.71 g/mol
LogP3.94
Rot. Bonds9

About benzhydryl (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-carboxylate

benzhydryl (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-carboxylate (PubChem CID 90677844) has the molecular formula C31H26N4O6S2 and a molecular weight of 614.71 g/mol. Its IUPAC name is benzhydryl (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-carboxylate.

Molecular Properties

Compound Namebenzhydryl (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-carboxylate
PubChem CID90677844
Molecular FormulaC31H26N4O6S2
Molecular Weight614.71 g/mol
Exact Mass614.13
IUPAC Namebenzhydryl (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-carboxylate
SMILESCOC(=O)c1cc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]1
InChIInChI=1S/C31H26N4O6S2/c1-40-30(38)23-16-22(33-34-23)21-17-43-29-25(32-24(36)15-20-13-8-14-42-20)28(37)35(29)26(21)31(39)41-27(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,16,25,27,29H,15,17H2,1H3,(H,32,36)(H,33,34)/t25-,29-/m1/s1
InChIKeyYQLPDQLJZHECOG-VAVYLYDRSA-N
XLogP3.94
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (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-carboxylate?
The IUPAC name of benzhydryl (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-carboxylate (CID 90677844) is benzhydryl (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-carboxylate.
What is the SMILES notation for benzhydryl (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-carboxylate?
The canonical SMILES for benzhydryl (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-carboxylate is COC(=O)c1cc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]1.
What is the InChIKey of benzhydryl (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-carboxylate?
The InChIKey is YQLPDQLJZHECOG-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H26N4O6S2/c1-40-30(38)23-16-22(33-34-23)21-17-43-29-25(32-24(36)15-20-13-8-14-42-20)28(37)35(29)26(21)31(39)41-27(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,16,25,27,29H,15,17H2,1H3,(H,32,36)(H,33,34)/t25-,29-/m1/s1.
What are the key properties of benzhydryl (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-carboxylate?
benzhydryl (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-carboxylate has a molecular weight of 614.71 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (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-carboxylate is sourced from PubChem (CID 90677844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).