ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C15H17BrN4O4S — CID 19517144

IUPACethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(Br)c(C)n2)sc(C(N)=O)c1C
InChIInChI=1S/C15H17BrN4O4S/c1-4-24-15(23)11-7(2)12(13(17)22)25-14(11)18-10(21)6-20-5-9(16)8(3)19-20/h5H,4,6H2,1-3H3,(H2,17,22)(H,18,21)
InChIKeyMKVBYWZHYYKYIH-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.24
Rot. Bonds6

About ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19517144) has the molecular formula C15H17BrN4O4S and a molecular weight of 429.30 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19517144
Molecular FormulaC15H17BrN4O4S
Molecular Weight429.30 g/mol
Exact Mass428.02
IUPAC Nameethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc(Br)c(C)n2)sc(C(N)=O)c1C
InChIInChI=1S/C15H17BrN4O4S/c1-4-24-15(23)11-7(2)12(13(17)22)25-14(11)18-10(21)6-20-5-9(16)8(3)19-20/h5H,4,6H2,1-3H3,(H2,17,22)(H,18,21)
InChIKeyMKVBYWZHYYKYIH-UHFFFAOYSA-N
XLogP2.24
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567748
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522163
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
diethyl 5-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533334
ethyl 5-acetyl-2-[[2-(4-iodopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5304724
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19517144) is ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc(Br)c(C)n2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is MKVBYWZHYYKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4S/c1-4-24-15(23)11-7(2)12(13(17)22)25-14(11)18-10(21)6-20-5-9(16)8(3)19-20/h5H,4,6H2,1-3H3,(H2,17,22)(H,18,21).
What are the key properties of ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 429.30 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19517144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).