ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

C17H25N4O5S+ — CID 8962097

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCNC(=O)C2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C17H24N4O5S/c1-5-26-17(25)13-10(2)14(16(24)20(3)4)27-15(13)19-12(23)9-21-7-6-18-11(22)8-21/h5-9H2,1-4H3,(H,18,22)(H,19,23)/p+1
InChIKeyVGHRCNTYHQJCEB-UHFFFAOYSA-O
MW397.48 g/mol
LogP-1.11
Rot. Bonds6

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 8962097) has the molecular formula C17H25N4O5S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID8962097
Molecular FormulaC17H25N4O5S+
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCNC(=O)C2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C17H24N4O5S/c1-5-26-17(25)13-10(2)14(16(24)20(3)4)27-15(13)19-12(23)9-21-7-6-18-11(22)8-21/h5-9H2,1-4H3,(H,18,22)(H,19,23)/p+1
InChIKeyVGHRCNTYHQJCEB-UHFFFAOYSA-O
XLogP-1.11
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
ethyl 2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8962122
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2657075
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 8962097) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCNC(=O)C2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VGHRCNTYHQJCEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O5S/c1-5-26-17(25)13-10(2)14(16(24)20(3)4)27-15(13)19-12(23)9-21-7-6-18-11(22)8-21/h5-9H2,1-4H3,(H,18,22)(H,19,23)/p+1.
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 8962097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).