[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate

C25H31NO3S — CID 67327192

IUPAC[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)OCC[C@](C)(Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C25H31NO3S/c1-3-4-5-8-17-26-24(27)28-18-16-25(2,23-15-10-19-30-23)29-22-14-9-12-20-11-6-7-13-21(20)22/h6-7,9-15,19H,3-5,8,16-18H2,1-2H3,(H,26,27)/t25-/m0/s1
InChIKeyKSFDLQLBFRNBDM-VWLOTQADSA-N
MW425.59 g/mol
LogP6.89
Rot. Bonds11

About [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate

[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate (PubChem CID 67327192) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate.

Molecular Properties

Compound Name[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate
PubChem CID67327192
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)OCC[C@](C)(Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C25H31NO3S/c1-3-4-5-8-17-26-24(27)28-18-16-25(2,23-15-10-19-30-23)29-22-14-9-12-20-11-6-7-13-21(20)22/h6-7,9-15,19H,3-5,8,16-18H2,1-2H3,(H,26,27)/t25-/m0/s1
InChIKeyKSFDLQLBFRNBDM-VWLOTQADSA-N
XLogP6.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate?
The IUPAC name of [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate (CID 67327192) is [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate.
What is the SMILES notation for [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate?
The canonical SMILES for [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate is CCCCCCNC(=O)OCC[C@](C)(Oc1cccc2ccccc12)c1cccs1.
What is the InChIKey of [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate?
The InChIKey is KSFDLQLBFRNBDM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-3-4-5-8-17-26-24(27)28-18-16-25(2,23-15-10-19-30-23)29-22-14-9-12-20-11-6-7-13-21(20)22/h6-7,9-15,19H,3-5,8,16-18H2,1-2H3,(H,26,27)/t25-/m0/s1.
What are the key properties of [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate?
[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate has a molecular weight of 425.59 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylbutyl] N-hexylcarbamate is sourced from PubChem (CID 67327192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).