1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate

C27H31N3O11S — CID 53340470

IUPAC1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate
SMILESCC(OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C27H31N3O11S/c1-19(38-26(31)14-6-10-21(41-30(35)36)18-37-29(33)34)39-27(32)28(2)16-15-24(25-13-7-17-42-25)40-23-12-5-9-20-8-3-4-11-22(20)23/h3-5,7-9,11-13,17,19,21,24H,6,10,14-16,18H2,1-2H3/t19?,21-,24-/m0/s1
InChIKeyUNFNSFXMDWPQHB-VFXOEBCRSA-N
MW605.62 g/mol
LogP5.32
Rot. Bonds17

About 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate

1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate (PubChem CID 53340470) has the molecular formula C27H31N3O11S and a molecular weight of 605.62 g/mol. Its IUPAC name is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate.

Molecular Properties

Compound Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate
PubChem CID53340470
Molecular FormulaC27H31N3O11S
Molecular Weight605.62 g/mol
Exact Mass605.17
IUPAC Name1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate
SMILESCC(OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C27H31N3O11S/c1-19(38-26(31)14-6-10-21(41-30(35)36)18-37-29(33)34)39-27(32)28(2)16-15-24(25-13-7-17-42-25)40-23-12-5-9-20-8-3-4-11-22(20)23/h3-5,7-9,11-13,17,19,21,24H,6,10,14-16,18H2,1-2H3/t19?,21-,24-/m0/s1
InChIKeyUNFNSFXMDWPQHB-VFXOEBCRSA-N
XLogP5.32
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 (5S)-5,6-dinitrooxyhexanoate?
The IUPAC name of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate (CID 53340470) is 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate.
What is the SMILES notation for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate?
The canonical SMILES for 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate is CC(OC(=O)CCC[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 (5S)-5,6-dinitrooxyhexanoate?
The InChIKey is UNFNSFXMDWPQHB-VFXOEBCRSA-N. The full InChI is InChI=1S/C27H31N3O11S/c1-19(38-26(31)14-6-10-21(41-30(35)36)18-37-29(33)34)39-27(32)28(2)16-15-24(25-13-7-17-42-25)40-23-12-5-9-20-8-3-4-11-22(20)23/h3-5,7-9,11-13,17,19,21,24H,6,10,14-16,18H2,1-2H3/t19?,21-,24-/m0/s1.
What are the key properties of 1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate?
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate has a molecular weight of 605.62 g/mol, XLogP of 5.32, 17 rotatable bonds, 0 hydrogen bond donors, and 12 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 (5S)-5,6-dinitrooxyhexanoate is sourced from PubChem (CID 53340470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).