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

C25H28N2O8S — CID 67327533

IUPAC1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate
SMILESCC(C[C@H](Oc1cccc2ccccc12)c1cccs1)NC(=O)OC(C)OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C25H28N2O8S/c1-17(26-25(29)34-18(2)33-24(28)13-6-14-32-27(30)31)16-22(23-12-7-15-36-23)35-21-11-5-9-19-8-3-4-10-20(19)21/h3-5,7-12,15,17-18,22H,6,13-14,16H2,1-2H3,(H,26,29)/t17?,18?,22-/m0/s1
InChIKeyCIEXEWBDTALLLB-IRZJEQJZSA-N
MW516.57 g/mol
LogP5.40
Rot. Bonds13

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

1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate (PubChem CID 67327533) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate.

Molecular Properties

Compound Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate
PubChem CID67327533
Molecular FormulaC25H28N2O8S
Molecular Weight516.57 g/mol
Exact Mass516.16
IUPAC Name1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate
SMILESCC(C[C@H](Oc1cccc2ccccc12)c1cccs1)NC(=O)OC(C)OC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C25H28N2O8S/c1-17(26-25(29)34-18(2)33-24(28)13-6-14-32-27(30)31)16-22(23-12-7-15-36-23)35-21-11-5-9-19-8-3-4-10-20(19)21/h3-5,7-12,15,17-18,22H,6,13-14,16H2,1-2H3,(H,26,29)/t17?,18?,22-/m0/s1
InChIKeyCIEXEWBDTALLLB-IRZJEQJZSA-N
XLogP5.40
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.40
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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Related Compounds

Butanedioic acid;3-(5-ethylthiophen-3-yl)-3-naphthalen-1-yloxypropan-1-amine
CID 18926294
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 6-nitrooxyhexanoate
CID 53308754
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 3-(2-nitrooxyethoxy)propanoate
CID 53340711
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate
CID 53340712
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-3-(2,2-dimethyl-3-nitrooxypropanoyl)sulfanylpropanoate
CID 53340833
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-4-methylsulfanylbutanoate
CID 53340834
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 4-nitrooxybutanoate
CID 53340835
[6-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-6-oxohexyl] nitrate
CID 53340836
butanedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 66649577
[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl] N-ethylcarbamate
CID 67249567
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate
CID 67327192

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate?
The IUPAC name of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate (CID 67327533) is 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate.
What is the SMILES notation for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate?
The canonical SMILES for 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate is CC(C[C@H](Oc1cccc2ccccc12)c1cccs1)NC(=O)OC(C)OC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate?
The InChIKey is CIEXEWBDTALLLB-IRZJEQJZSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-17(26-25(29)34-18(2)33-24(28)13-6-14-32-27(30)31)16-22(23-12-7-15-36-23)35-21-11-5-9-19-8-3-4-10-20(19)21/h3-5,7-12,15,17-18,22H,6,13-14,16H2,1-2H3,(H,26,29)/t17?,18?,22-/m0/s1.
What are the key properties of 1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate?
1-[[(4S)-4-naphthalen-1-yloxy-4-thiophen-2-ylbutan-2-yl]carbamoyloxy]ethyl 4-nitrooxybutanoate has a molecular weight of 516.57 g/mol, XLogP of 5.40, 13 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 4-nitrooxybutanoate is sourced from PubChem (CID 67327533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).