3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid

C15H16ClNO2S — CID 60838185

IUPAC3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1sc2ccccc2c1Cl)C1CC1
InChIInChI=1S/C15H16ClNO2S/c16-15-11-3-1-2-4-12(11)20-13(15)9-17(10-5-6-10)8-7-14(18)19/h1-4,10H,5-9H2,(H,18,19)
InChIKeyPROBPXOKWRHYLM-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.99
Rot. Bonds6

About 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid

3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid (PubChem CID 60838185) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
PubChem CID60838185
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(Cc1sc2ccccc2c1Cl)C1CC1
InChIInChI=1S/C15H16ClNO2S/c16-15-11-3-1-2-4-12(11)20-13(15)9-17(10-5-6-10)8-7-14(18)19/h1-4,10H,5-9H2,(H,18,19)
InChIKeyPROBPXOKWRHYLM-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclobutylamino]propan-1-ol
CID 102848299
4-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79112884
4-[(3-chloro-1-benzothiophen-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60834123
2-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]acetic acid
CID 43442660
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
3-[cyclopropyl-[(2-ethylphenyl)methyl]amino]propanoic acid
CID 65054443
(2R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyloxolane-2-carboxamide
CID 56753523
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-ethylpiperidin-3-amine
CID 63636959
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
3-[(4-carbamoylphenyl)methyl-cyclopropylamino]propanoic acid
CID 60840216
3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid (CID 60838185) is 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid is O=C(O)CCN(Cc1sc2ccccc2c1Cl)C1CC1.
What is the InChIKey of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid?
The InChIKey is PROBPXOKWRHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c16-15-11-3-1-2-4-12(11)20-13(15)9-17(10-5-6-10)8-7-14(18)19/h1-4,10H,5-9H2,(H,18,19).
What are the key properties of 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid?
3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid has a molecular weight of 309.82 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1-benzothiophen-2-yl)methyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60838185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).