1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate

C26H29N3O12S — CID 53340712

IUPAC1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate
SMILESCC(OC(=O)COC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C26H29N3O12S/c1-18(38-25(30)17-36-15-20(41-29(34)35)16-37-28(32)33)39-26(31)27(2)13-12-23(24-11-6-14-42-24)40-22-10-5-8-19-7-3-4-9-21(19)22/h3-11,14,18,20,23H,12-13,15-17H2,1-2H3/t18?,20-,23-/m0/s1
InChIKeyXBSXXRSHWDLIQH-YIZPITJQSA-N
MW607.59 g/mol
LogP4.17
Rot. Bonds17

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate (PubChem CID 53340712) has the molecular formula C26H29N3O12S and a molecular weight of 607.59 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate.

Molecular Properties

Compound Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate
PubChem CID53340712
Molecular FormulaC26H29N3O12S
Molecular Weight607.59 g/mol
Exact Mass607.15
IUPAC Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate
SMILESCC(OC(=O)COC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C26H29N3O12S/c1-18(38-25(30)17-36-15-20(41-29(34)35)16-37-28(32)33)39-26(31)27(2)13-12-23(24-11-6-14-42-24)40-22-10-5-8-19-7-3-4-9-21(19)22/h3-11,14,18,20,23H,12-13,15-17H2,1-2H3/t18?,20-,23-/m0/s1
InChIKeyXBSXXRSHWDLIQH-YIZPITJQSA-N
XLogP4.17
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2S)-2,3-dinitrooxypropoxy]acetate?
The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate (CID 53340712) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate.
What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate?
The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate is CC(OC(=O)COC[C@@H](CO[N+](=O)[O-])O[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 2-[(2S)-2,3-dinitrooxypropoxy]acetate?
The InChIKey is XBSXXRSHWDLIQH-YIZPITJQSA-N. The full InChI is InChI=1S/C26H29N3O12S/c1-18(38-25(30)17-36-15-20(41-29(34)35)16-37-28(32)33)39-26(31)27(2)13-12-23(24-11-6-14-42-24)40-22-10-5-8-19-7-3-4-9-21(19)22/h3-11,14,18,20,23H,12-13,15-17H2,1-2H3/t18?,20-,23-/m0/s1.
What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate?
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl 2-[(2S)-2,3-dinitrooxypropoxy]acetate has a molecular weight of 607.59 g/mol, XLogP of 4.17, 17 rotatable bonds, 0 hydrogen bond donors, and 13 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 2-[(2S)-2,3-dinitrooxypropoxy]acetate is sourced from PubChem (CID 53340712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).