(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H26N2O7S2 — CID 70577309

IUPAC(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C1=C(N2[C@@H](C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)OCC4=CC=C(C=C4)OC)OC(=O)C
InChIInChI=1S/C25H26N2O7S2/c1-14(34-15(2)28)19-13-36-24-21(26-20(29)11-18-5-4-10-35-18)23(30)27(24)22(19)25(31)33-12-16-6-8-17(32-3)9-7-16/h4-10,14,21,24H,11-13H2,1-3H3,(H,26,29)/t14?,21?,24-/m1/s1
InChIKeyAJDZAOMTQLCVQT-XKWPDNFHSA-N
MW530.60 g/mol
LogP2.10
Rot. Bonds11

About (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70577309) has the molecular formula C25H26N2O7S2 and a molecular weight of 530.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70577309
Molecular FormulaC25H26N2O7S2
Molecular Weight530.60 g/mol
Exact Mass530.12
IUPAC Name(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C1=C(N2[C@@H](C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)OCC4=CC=C(C=C4)OC)OC(=O)C
InChIInChI=1S/C25H26N2O7S2/c1-14(34-15(2)28)19-13-36-24-21(26-20(29)11-18-5-4-10-35-18)23(30)27(24)22(19)25(31)33-12-16-6-8-17(32-3)9-7-16/h4-10,14,21,24H,11-13H2,1-3H3,(H,26,29)/t14?,21?,24-/m1/s1
InChIKeyAJDZAOMTQLCVQT-XKWPDNFHSA-N
XLogP2.10
TPSA165.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity903

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-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 (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70577309) is (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-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 (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C1=C(N2[C@@H](C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)OCC4=CC=C(C=C4)OC)OC(=O)C.
What is the InChIKey of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is AJDZAOMTQLCVQT-XKWPDNFHSA-N. The full InChI is InChI=1S/C25H26N2O7S2/c1-14(34-15(2)28)19-13-36-24-21(26-20(29)11-18-5-4-10-35-18)23(30)27(24)22(19)25(31)33-12-16-6-8-17(32-3)9-7-16/h4-10,14,21,24H,11-13H2,1-3H3,(H,26,29)/t14?,21?,24-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-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 530.60 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R)-3-(1-acetyloxyethyl)-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 70577309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).