ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate

C15H17BrN4O4S — CID 19578330

IUPACethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(Br)cnn2CC)c(C(N)=O)c1C
InChIInChI=1S/C15H17BrN4O4S/c1-4-20-10(8(16)6-18-20)13(22)19-14-9(12(17)21)7(3)11(25-14)15(23)24-5-2/h6H,4-5H2,1-3H3,(H2,17,21)(H,19,22)
InChIKeyHERWKFOQPRVVCY-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.56
Rot. Bonds6

About ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate

ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate (PubChem CID 19578330) has the molecular formula C15H17BrN4O4S and a molecular weight of 429.30 g/mol. Its IUPAC name is ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
PubChem CID19578330
Molecular FormulaC15H17BrN4O4S
Molecular Weight429.30 g/mol
Exact Mass428.02
IUPAC Nameethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(Br)cnn2CC)c(C(N)=O)c1C
InChIInChI=1S/C15H17BrN4O4S/c1-4-20-10(8(16)6-18-20)13(22)19-14-9(12(17)21)7(3)11(25-14)15(23)24-5-2/h6H,4-5H2,1-3H3,(H2,17,21)(H,19,22)
InChIKeyHERWKFOQPRVVCY-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Thiophene-3-carboxylic acid, 4,5-dimethyl-2-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-, ethyl ester
CID 1085720
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 1316617
methyl 2-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 6466787
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
dimethyl 5-[({2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinyl}carbonothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2205361
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995089
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
CID 2056595

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate (CID 19578330) is ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2c(Br)cnn2CC)c(C(N)=O)c1C.
What is the InChIKey of ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The InChIKey is HERWKFOQPRVVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4S/c1-4-20-10(8(16)6-18-20)13(22)19-14-9(12(17)21)7(3)11(25-14)15(23)24-5-2/h6H,4-5H2,1-3H3,(H2,17,21)(H,19,22).
What are the key properties of ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate has a molecular weight of 429.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 19578330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).