methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate

C9H10BrNO3S — CID 69190095

IUPACmethyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCBr
InChIInChI=1S/C9H10BrNO3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12)
InChIKeyIAPRRJROCSRSOK-UHFFFAOYSA-N
MW292.15 g/mol
LogP2.26
Rot. Bonds4

About methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate

methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate (PubChem CID 69190095) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
PubChem CID69190095
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Namemethyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCBr
InChIInChI=1S/C9H10BrNO3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12)
InChIKeyIAPRRJROCSRSOK-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 52.26
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 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
CID 17413995
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 46808882
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
CID 102850860
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-[[2-(cyclopropylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703682
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]thiophene-2-carboxylate
CID 30670553

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate (CID 69190095) is methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCBr.
What is the InChIKey of methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate?
The InChIKey is IAPRRJROCSRSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12).
What are the key properties of methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate?
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate has a molecular weight of 292.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 69190095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).