1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate

C27H32N2O8S — CID 67327241

IUPAC1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate
SMILESCC(C[C@H](Oc1cccc2ccccc12)c1cccs1)NC(=O)OC(C)OC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C27H32N2O8S/c1-19(28-27(31)36-20(2)35-26(30)15-4-3-7-16-34-29(32)33)18-24(25-14-9-17-38-25)37-23-13-8-11-21-10-5-6-12-22(21)23/h5-6,8-14,17,19-20,24H,3-4,7,15-16,18H2,1-2H3,(H,28,31)/t19?,20?,24-/m0/s1
InChIKeyYTKTUKHAXYNPGH-IMQCZEGASA-N
MW544.63 g/mol
LogP6.18
Rot. Bonds15

About 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate

1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate (PubChem CID 67327241) has the molecular formula C27H32N2O8S and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate.

Molecular Properties

Compound Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate
PubChem CID67327241
Molecular FormulaC27H32N2O8S
Molecular Weight544.63 g/mol
Exact Mass544.19
IUPAC Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate
SMILESCC(C[C@H](Oc1cccc2ccccc12)c1cccs1)NC(=O)OC(C)OC(=O)CCCCCO[N+](=O)[O-]
InChIInChI=1S/C27H32N2O8S/c1-19(28-27(31)36-20(2)35-26(30)15-4-3-7-16-34-29(32)33)18-24(25-14-9-17-38-25)37-23-13-8-11-21-10-5-6-12-22(21)23/h5-6,8-14,17,19-20,24H,3-4,7,15-16,18H2,1-2H3,(H,28,31)/t19?,20?,24-/m0/s1
InChIKeyYTKTUKHAXYNPGH-IMQCZEGASA-N
XLogP6.18
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.18
H-Bond Donors ≤ 51
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-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate?
The IUPAC name of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate (CID 67327241) is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate.
What is the SMILES notation for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate?
The canonical SMILES for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate is CC(C[C@H](Oc1cccc2ccccc12)c1cccs1)NC(=O)OC(C)OC(=O)CCCCCO[N+](=O)[O-].
What is the InChIKey of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate?
The InChIKey is YTKTUKHAXYNPGH-IMQCZEGASA-N. The full InChI is InChI=1S/C27H32N2O8S/c1-19(28-27(31)36-20(2)35-26(30)15-4-3-7-16-34-29(32)33)18-24(25-14-9-17-38-25)37-23-13-8-11-21-10-5-6-12-22(21)23/h5-6,8-14,17,19-20,24H,3-4,7,15-16,18H2,1-2H3,(H,28,31)/t19?,20?,24-/m0/s1.
What are the key properties of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate?
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate has a molecular weight of 544.63 g/mol, XLogP of 6.18, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 6-nitrooxyhexanoate is sourced from PubChem (CID 67327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).