ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C16H24N3O4S+ — CID 8962122

IUPACethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-4-23-16(22)11-7-12(10(2)3)24-15(11)18-14(21)9-19-6-5-17-13(20)8-19/h7,10H,4-6,8-9H2,1-3H3,(H,17,20)(H,18,21)/p+1
InChIKeyKVSFICLQUSJFBC-UHFFFAOYSA-O
MW354.45 g/mol
LogP0.00
Rot. Bonds6

About ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 8962122) has the molecular formula C16H24N3O4S+ and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID8962122
Molecular FormulaC16H24N3O4S+
Molecular Weight354.45 g/mol
Exact Mass354.15
IUPAC Nameethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-4-23-16(22)11-7-12(10(2)3)24-15(11)18-14(21)9-19-6-5-17-13(20)8-19/h7,10H,4-6,8-9H2,1-3H3,(H,17,20)(H,18,21)/p+1
InChIKeyKVSFICLQUSJFBC-UHFFFAOYSA-O
XLogP0.00
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8962097
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2657075
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
methyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8963406
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 8962122) is ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)C[NH+]1CCNC(=O)C1.
What is the InChIKey of ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is KVSFICLQUSJFBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O4S/c1-4-23-16(22)11-7-12(10(2)3)24-15(11)18-14(21)9-19-6-5-17-13(20)8-19/h7,10H,4-6,8-9H2,1-3H3,(H,17,20)(H,18,21)/p+1.
What are the key properties of ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 8962122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).