1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate

C26H30N2O9S — CID 53340711

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate (PubChem CID 53340711) has the molecular formula C26H30N2O9S and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate.

Molecular Properties

• Compound Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
• PubChem CID: 53340711
• Molecular Formula: C26H30N2O9S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.17
• IUPAC Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
• SMILES: CC(OC(=O)CCOCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
• InChI: InChI=1S/C26H30N2O9S/c1-19(35-25(29)13-15-33-16-17-34-28(31)32)36-26(30)27(2)14-12-23(24-11-6-18-38-24)37-22-10-5-8-20-7-3-4-9-21(20)22/h3-11,18-19,23H,12-17H2,1-2H3/t19?,23-/m0/s1
• InChIKey: DDTLTNQAVVSROM-BVHINDKJSA-N
• XLogP: 4.98
• TPSA: 126.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2-nitrooxyethoxy)propanoate?

The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate (CID 53340711) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate.

What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate?

The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate is CC(OC(=O)CCOCCO[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 3-(2-nitrooxyethoxy)propanoate?

The InChIKey is DDTLTNQAVVSROM-BVHINDKJSA-N. The full InChI is InChI=1S/C26H30N2O9S/c1-19(35-25(29)13-15-33-16-17-34-28(31)32)36-26(30)27(2)14-12-23(24-11-6-18-38-24)37-22-10-5-8-20-7-3-4-9-21(20)22/h3-11,18-19,23H,12-17H2,1-2H3/t19?,23-/m0/s1.

What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate?

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate has a molecular weight of 546.60 g/mol, XLogP of 4.98, 15 rotatable bonds, 0 hydrogen bond donors, and 10 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 3-(2-nitrooxyethoxy)propanoate is sourced from PubChem (CID 53340711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).