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

C10H12BrNO3S — CID 115571598

IUPACethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CCBr
InChIInChI=1S/C10H12BrNO3S/c1-2-15-10(14)7-4-6-16-9(7)12-8(13)3-5-11/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyQCNILZZHHLEJIC-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate (PubChem CID 115571598) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
PubChem CID115571598
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Nameethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CCBr
InChIInChI=1S/C10H12BrNO3S/c1-2-15-10(14)7-4-6-16-9(7)12-8(13)3-5-11/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyQCNILZZHHLEJIC-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.65
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

ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate
CID 61259292
ethyl 2-[[2-(propylamino)acetyl]amino]thiophene-3-carboxylate
CID 60703501
ethyl 2-(2-hydroxyethoxycarbonylamino)thiophene-3-carboxylate
CID 79345757
ethyl 2-[3-(ethylamino)butanoylamino]thiophene-3-carboxylate
CID 62838371
ethyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]thiophene-3-carboxylate
CID 7597005
ethyl 4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobutanoate
CID 60660981
ethyl 2-[[2-(N-ethylanilino)acetyl]amino]thiophene-3-carboxylate
CID 60512305
ethyl 2-(sulfamoylamino)thiophene-3-carboxylate
CID 112573422
ethyl 2-[(3,5-dichlorobenzoyl)amino]thiophene-3-carboxylate
CID 7166980
ethyl 2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 62799998
ethyl 2-[[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]amino]thiophene-3-carboxylate
CID 36610131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate (CID 115571598) is ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CCBr.
What is the InChIKey of ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate?
The InChIKey is QCNILZZHHLEJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-2-15-10(14)7-4-6-16-9(7)12-8(13)3-5-11/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate?
ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate has a molecular weight of 306.18 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 115571598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).