1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate

C25H28N2O8S — CID 53340835

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate (PubChem CID 53340835) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
• PubChem CID: 53340835
• Molecular Formula: C25H28N2O8S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
• SMILES: CC(OC(=O)CCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
• InChI: InChI=1S/C25H28N2O8S/c1-18(33-24(28)13-6-16-32-27(30)31)34-25(29)26(2)15-14-22(23-12-7-17-36-23)35-21-11-5-9-19-8-3-4-10-20(19)21/h3-5,7-12,17-18,22H,6,13-16H2,1-2H3/t18?,22-/m0/s1
• InChIKey: MPXYKNMPFYXJHR-YSYXNDDBSA-N
• XLogP: 5.36
• TPSA: 117.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-nitrooxybutanoate?

The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate (CID 53340835) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate.

What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate?

The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate is CC(OC(=O)CCCO[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 4-nitrooxybutanoate?

The InChIKey is MPXYKNMPFYXJHR-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-18(33-24(28)13-6-16-32-27(30)31)34-25(29)26(2)15-14-22(23-12-7-17-36-23)35-21-11-5-9-19-8-3-4-10-20(19)21/h3-5,7-12,17-18,22H,6,13-16H2,1-2H3/t18?,22-/m0/s1.

What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate?

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate has a molecular weight of 516.57 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 9 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 4-nitrooxybutanoate is sourced from PubChem (CID 53340835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).