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

C26H30N2O9S — CID 53340711

IUPAC1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
SMILESCC(OC(=O)CCOCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=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
InChIKeyDDTLTNQAVVSROM-BVHINDKJSA-N
MW546.60 g/mol
LogP4.98
Rot. Bonds15

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 Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
PubChem CID53340711
Molecular FormulaC26H30N2O9S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
SMILESCC(OC(=O)CCOCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=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
InChIKeyDDTLTNQAVVSROM-BVHINDKJSA-N
XLogP4.98
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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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).