1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H36N2O9S — CID 163808851

About 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 163808851) has the molecular formula C28H36N2O9S and a molecular weight of 576.67 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 163808851
• Molecular Formula: C28H36N2O9S
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.21
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(c2cc3c(s2)CCN(C(=O)CO)C3)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C28H36N2O9S/c1-14-22(20-11-17-12-29(21(33)13-31)10-9-19(17)40-20)25(30-24(14)23(15(2)32)26(30)34)27(35)37-16(3)38-28(36)39-18-7-5-4-6-8-18/h11,14-16,18,23-24,31-32H,4-10,12-13H2,1-3H3/t14-,15+,16?,23+,24+/m0/s1
• InChIKey: NLLXQXQALLJMFN-AFQSULOFSA-N
• XLogP: 2.57
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 163808851) is 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(c2cc3c(s2)CCN(C(=O)CO)C3)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is NLLXQXQALLJMFN-AFQSULOFSA-N. The full InChI is InChI=1S/C28H36N2O9S/c1-14-22(20-11-17-12-29(21(33)13-31)10-9-19(17)40-20)25(30-24(14)23(15(2)32)26(30)34)27(35)37-16(3)38-28(36)39-18-7-5-4-6-8-18/h11,14-16,18,23-24,31-32H,4-10,12-13H2,1-3H3/t14-,15+,16?,23+,24+/m0/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 576.67 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl (4S,5R,6S)-3-[5-(2-hydroxyacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 163808851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).