3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid

C13H19BrN2O2S — CID 118306489

IUPAC3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid
SMILESC[C@@H](NC1CC1)c1cc(CCCNC(=O)O)c(Br)s1
InChIInChI=1S/C13H19BrN2O2S/c1-8(16-10-4-5-10)11-7-9(12(14)19-11)3-2-6-15-13(17)18/h7-8,10,15-16H,2-6H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyXYOHNCOGMYLQJS-MRVPVSSYSA-N
MW347.28 g/mol
LogP3.52
Rot. Bonds7

About 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid

3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid (PubChem CID 118306489) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid
PubChem CID118306489
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid
SMILESC[C@@H](NC1CC1)c1cc(CCCNC(=O)O)c(Br)s1
InChIInChI=1S/C13H19BrN2O2S/c1-8(16-10-4-5-10)11-7-9(12(14)19-11)3-2-6-15-13(17)18/h7-8,10,15-16H,2-6H2,1H3,(H,17,18)/t8-/m1/s1
InChIKeyXYOHNCOGMYLQJS-MRVPVSSYSA-N
XLogP3.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate
CID 118313470
[1-(4-Bromothiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 66591203
[1-(5-Bromothiophen-2-yl)-2,2-dimethylpropyl]carbamic acid
CID 66927394
[1-(4-Bromothiophen-2-yl)-2-phenylethyl]carbamic acid
CID 68927675
[1-[(5-Bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69102303
tert-butyl N-[2-[(5-bromothiophen-2-yl)methylamino]-2-phenylethyl]carbamate
CID 70312837
[4-[[2-(5-Bromothiophen-2-yl)cyclopropyl]amino]cyclohexyl]carbamic acid
CID 89515846
[4-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]amino]cyclohexyl]carbamic acid
CID 89515847
[(3S)-3-amino-1-thiophen-2-ylheptyl]-[(4-bromophenyl)methyl]carbamic acid;hydrochloride
CID 89790139
1-(5-Bromothiophen-2-yl)ethylcarbamic acid
CID 89790868
methyl (3-{2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl}propyl)carbamate
CID 118313052
methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propyl]carbamate
CID 118313467

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid?
The IUPAC name of 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid (CID 118306489) is 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid.
What is the SMILES notation for 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid?
The canonical SMILES for 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid is C[C@@H](NC1CC1)c1cc(CCCNC(=O)O)c(Br)s1.
What is the InChIKey of 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid?
The InChIKey is XYOHNCOGMYLQJS-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-8(16-10-4-5-10)11-7-9(12(14)19-11)3-2-6-15-13(17)18/h7-8,10,15-16H,2-6H2,1H3,(H,17,18)/t8-/m1/s1.
What are the key properties of 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid?
3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid has a molecular weight of 347.28 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-[(1R)-1-(cyclopropylamino)ethyl]thiophen-3-yl]propylcarbamic acid is sourced from PubChem (CID 118306489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).