methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate

C14H22N2O2S — CID 118313467

IUPACmethyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1csc([C@@H](C)NC2CC2)c1
InChIInChI=1S/C14H22N2O2S/c1-10(16-12-5-6-12)13-8-11(9-19-13)4-3-7-15-14(17)18-2/h8-10,12,16H,3-7H2,1-2H3,(H,15,17)/t10-/m1/s1
InChIKeyACSLYROKFVOHAV-SNVBAGLBSA-N
MW282.41 g/mol
LogP2.85
Rot. Bonds7

About methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate

methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate (PubChem CID 118313467) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
PubChem CID118313467
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Namemethyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1csc([C@@H](C)NC2CC2)c1
InChIInChI=1S/C14H22N2O2S/c1-10(16-12-5-6-12)13-8-11(9-19-13)4-3-7-15-14(17)18-2/h8-10,12,16H,3-7H2,1-2H3,(H,15,17)/t10-/m1/s1
InChIKeyACSLYROKFVOHAV-SNVBAGLBSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
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 methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate (CID 118313467) is methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate is COC(=O)NCCCc1csc([C@@H](C)NC2CC2)c1.
What is the InChIKey of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
The InChIKey is ACSLYROKFVOHAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10(16-12-5-6-12)13-8-11(9-19-13)4-3-7-15-14(17)18-2/h8-10,12,16H,3-7H2,1-2H3,(H,15,17)/t10-/m1/s1.
What are the key properties of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate has a molecular weight of 282.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 118313467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).