methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate

C14H21BrN2O2S — CID 118313052

IUPACmethyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)NC2CC2)sc1Br
InChIInChI=1S/C14H21BrN2O2S/c1-9(17-11-5-6-11)12-8-10(13(15)20-12)4-3-7-16-14(18)19-2/h8-9,11,17H,3-7H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyIVIWZUPDKCGOTO-SECBINFHSA-N
MW361.31 g/mol
LogP3.61
Rot. Bonds7

About methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate

methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate (PubChem CID 118313052) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
PubChem CID118313052
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Namemethyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)NC2CC2)sc1Br
InChIInChI=1S/C14H21BrN2O2S/c1-9(17-11-5-6-11)12-8-10(13(15)20-12)4-3-7-16-14(18)19-2/h8-9,11,17H,3-7H2,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyIVIWZUPDKCGOTO-SECBINFHSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.61
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-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate (CID 118313052) is methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)NC2CC2)sc1Br.
What is the InChIKey of methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
The InChIKey is IVIWZUPDKCGOTO-SECBINFHSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-9(17-11-5-6-11)12-8-10(13(15)20-12)4-3-7-16-14(18)19-2/h8-9,11,17H,3-7H2,1-2H3,(H,16,18)/t9-/m1/s1.
What are the key properties of methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate?
methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate has a molecular weight of 361.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 118313052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).