ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate

C15H20BrNO3S — CID 103601671

IUPACethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCCCBr
InChIInChI=1S/C15H20BrNO3S/c1-2-20-15(19)13-11(10-6-7-10)9-21-14(13)17-12(18)5-3-4-8-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyZCNCNOOSKWAZOV-UHFFFAOYSA-N
MW374.30 g/mol
LogP4.31
Rot. Bonds8

About ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate

ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate (PubChem CID 103601671) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
PubChem CID103601671
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Nameethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCCCBr
InChIInChI=1S/C15H20BrNO3S/c1-2-20-15(19)13-11(10-6-7-10)9-21-14(13)17-12(18)5-3-4-8-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyZCNCNOOSKWAZOV-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
CID 18274324
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate (CID 103601671) is ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CCCCBr.
What is the InChIKey of ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is ZCNCNOOSKWAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-2-20-15(19)13-11(10-6-7-10)9-21-14(13)17-12(18)5-3-4-8-16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 374.30 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 103601671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).