methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate

C12H12BrNO2S — CID 103252347

IUPACmethyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
SMILESCOC(=O)C(Br)CNc1ccc2sccc2c1
InChIInChI=1S/C12H12BrNO2S/c1-16-12(15)10(13)7-14-9-2-3-11-8(6-9)4-5-17-11/h2-6,10,14H,7H2,1H3
InChIKeyKBCKBJPUJLZJFA-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate

methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate (PubChem CID 103252347) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
PubChem CID103252347
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Namemethyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
SMILESCOC(=O)C(Br)CNc1ccc2sccc2c1
InChIInChI=1S/C12H12BrNO2S/c1-16-12(15)10(13)7-14-9-2-3-11-8(6-9)4-5-17-11/h2-6,10,14H,7H2,1H3
InChIKeyKBCKBJPUJLZJFA-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
(2R)-1-(1-benzothiophen-5-ylamino)propan-2-ol
CID 106932216
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
ethyl 3-(1-benzothiophen-5-ylamino)propanoate
CID 65474309
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
2-(1-benzothiophen-5-ylamino)-N-pentan-3-ylacetamide
CID 60751182
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
CID 103260461
methyl 4-(1-benzothiophen-5-ylcarbamoyl)benzoate
CID 2423033

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate?
The IUPAC name of methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate (CID 103252347) is methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate.
What is the SMILES notation for methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate?
The canonical SMILES for methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate is COC(=O)C(Br)CNc1ccc2sccc2c1.
What is the InChIKey of methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate?
The InChIKey is KBCKBJPUJLZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-16-12(15)10(13)7-14-9-2-3-11-8(6-9)4-5-17-11/h2-6,10,14H,7H2,1H3.
What are the key properties of methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate?
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate has a molecular weight of 314.20 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate is sourced from PubChem (CID 103252347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).