1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate

C27H31N3O11S — CID 53340359

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate (PubChem CID 53340359) has the molecular formula C27H31N3O11S and a molecular weight of 605.62 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate.

Molecular Properties

• Compound Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate
• PubChem CID: 53340359
• Molecular Formula: C27H31N3O11S
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.17
• IUPAC Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate
• SMILES: CC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
• InChI: InChI=1S/C27H31N3O11S/c1-19(38-26(31)14-6-10-21(41-30(35)36)18-37-29(33)34)39-27(32)28(2)16-15-24(25-13-7-17-42-25)40-23-12-5-9-20-8-3-4-11-22(20)23/h3-5,7-9,11-13,17,19,21,24H,6,10,14-16,18H2,1-2H3/t19?,21-,24+/m1/s1
• InChIKey: UNFNSFXMDWPQHB-VCJXRDTASA-N
• XLogP: 5.32
• TPSA: 169.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate?

The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate (CID 53340359) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate.

What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate?

The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate is CC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1.

What is the InChIKey of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate?

The InChIKey is UNFNSFXMDWPQHB-VCJXRDTASA-N. The full InChI is InChI=1S/C27H31N3O11S/c1-19(38-26(31)14-6-10-21(41-30(35)36)18-37-29(33)34)39-27(32)28(2)16-15-24(25-13-7-17-42-25)40-23-12-5-9-20-8-3-4-11-22(20)23/h3-5,7-9,11-13,17,19,21,24H,6,10,14-16,18H2,1-2H3/t19?,21-,24+/m1/s1.

What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate?

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate has a molecular weight of 605.62 g/mol, XLogP of 5.32, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate is sourced from PubChem (CID 53340359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).