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

C25H28N2O8S — CID 53340835

IUPAC1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
SMILESCC(OC(=O)CCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=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
InChIKeyMPXYKNMPFYXJHR-YSYXNDDBSA-N
MW516.57 g/mol
LogP5.36
Rot. Bonds13

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 Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
PubChem CID53340835
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
SMILESCC(OC(=O)CCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=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
InChIKeyMPXYKNMPFYXJHR-YSYXNDDBSA-N
XLogP5.36
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 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).