benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate

C21H17NO2S — CID 134945459

IUPACbenzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate
SMILESO=C(N[C@H](C#Cc1ccccc1)c1ccsc1)OCc1ccccc1
InChIInChI=1S/C21H17NO2S/c23-21(24-15-18-9-5-2-6-10-18)22-20(19-13-14-25-16-19)12-11-17-7-3-1-4-8-17/h1-10,13-14,16,20H,15H2,(H,22,23)/t20-/m1/s1
InChIKeyAXSCXASCQPPMNB-HXUWFJFHSA-N
MW347.44 g/mol
LogP4.77
Rot. Bonds4

About benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate

benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate (PubChem CID 134945459) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate
PubChem CID134945459
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Namebenzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate
SMILESO=C(N[C@H](C#Cc1ccccc1)c1ccsc1)OCc1ccccc1
InChIInChI=1S/C21H17NO2S/c23-21(24-15-18-9-5-2-6-10-18)22-20(19-13-14-25-16-19)12-11-17-7-3-1-4-8-17/h1-10,13-14,16,20H,15H2,(H,22,23)/t20-/m1/s1
InChIKeyAXSCXASCQPPMNB-HXUWFJFHSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate?
The IUPAC name of benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate (CID 134945459) is benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate is O=C(N[C@H](C#Cc1ccccc1)c1ccsc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate?
The InChIKey is AXSCXASCQPPMNB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-21(24-15-18-9-5-2-6-10-18)22-20(19-13-14-25-16-19)12-11-17-7-3-1-4-8-17/h1-10,13-14,16,20H,15H2,(H,22,23)/t20-/m1/s1.
What are the key properties of benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate?
benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-3-phenyl-1-thiophen-3-ylprop-2-ynyl]carbamate is sourced from PubChem (CID 134945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).