ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate

C18H27N2O3S+ — CID 8895695

IUPACethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C18H26N2O3S/c1-2-23-18(22)16-14(13-7-8-13)12-24-17(16)19-15(21)11-20-9-5-3-4-6-10-20/h12-13H,2-11H2,1H3,(H,19,21)/p+1
InChIKeyJAIJVIVGHOBOAI-UHFFFAOYSA-O
MW351.49 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 8895695) has the molecular formula C18H27N2O3S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID8895695
Molecular FormulaC18H27N2O3S+
Molecular Weight351.49 g/mol
Exact Mass351.17
IUPAC Nameethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C18H26N2O3S/c1-2-23-18(22)16-14(13-7-8-13)12-24-17(16)19-15(21)11-20-9-5-3-4-6-10-20/h12-13H,2-11H2,1H3,(H,19,21)/p+1
InChIKeyJAIJVIVGHOBOAI-UHFFFAOYSA-O
XLogP2.20
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 9304587
ethyl 4-cyclopropyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8725047
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000285
ethyl 4-cyclopropyl-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000282
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 4-cyclopropyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 8689038
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate (CID 8895695) is ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCCCCC1.
What is the InChIKey of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is JAIJVIVGHOBOAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O3S/c1-2-23-18(22)16-14(13-7-8-13)12-24-17(16)19-15(21)11-20-9-5-3-4-6-10-20/h12-13H,2-11H2,1H3,(H,19,21)/p+1.
What are the key properties of ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 8895695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).