1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate

C27H32N2O8S — CID 53308754

IUPAC1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate
SMILESCC(OC(=O)CCCCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C27H32N2O8S/c1-20(35-26(30)15-4-3-7-18-34-29(32)33)36-27(31)28(2)17-16-24(25-14-9-19-38-25)37-23-13-8-11-21-10-5-6-12-22(21)23/h5-6,8-14,19-20,24H,3-4,7,15-18H2,1-2H3/t20?,24-/m0/s1
InChIKeyPAPTUEHSFKVAPN-JWIMYKKASA-N
MW544.63 g/mol
LogP6.14
Rot. Bonds15

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate (PubChem CID 53308754) has the molecular formula C27H32N2O8S and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate.

Molecular Properties

Compound Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate
PubChem CID53308754
Molecular FormulaC27H32N2O8S
Molecular Weight544.63 g/mol
Exact Mass544.19
IUPAC Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate
SMILESCC(OC(=O)CCCCCO[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C27H32N2O8S/c1-20(35-26(30)15-4-3-7-18-34-29(32)33)36-27(31)28(2)17-16-24(25-14-9-19-38-25)37-23-13-8-11-21-10-5-6-12-22(21)23/h5-6,8-14,19-20,24H,3-4,7,15-18H2,1-2H3/t20?,24-/m0/s1
InChIKeyPAPTUEHSFKVAPN-JWIMYKKASA-N
XLogP6.14
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.14
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 6-nitrooxyhexanoate?
The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate (CID 53308754) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate.
What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate?
The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate is CC(OC(=O)CCCCCO[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 6-nitrooxyhexanoate?
The InChIKey is PAPTUEHSFKVAPN-JWIMYKKASA-N. The full InChI is InChI=1S/C27H32N2O8S/c1-20(35-26(30)15-4-3-7-18-34-29(32)33)36-27(31)28(2)17-16-24(25-14-9-19-38-25)37-23-13-8-11-21-10-5-6-12-22(21)23/h5-6,8-14,19-20,24H,3-4,7,15-18H2,1-2H3/t20?,24-/m0/s1.
What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate?
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate has a molecular weight of 544.63 g/mol, XLogP of 6.14, 15 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 6-nitrooxyhexanoate is sourced from PubChem (CID 53308754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).