ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate

C19H18BrN3O3S — CID 1316617

IUPACethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br
InChIInChI=1S/C19H18BrN3O3S/c1-3-23-10-14(20)16(22-23)17(24)21-18-15(19(25)26-4-2)13(11-27-18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H,21,24)
InChIKeyUWBXGVMJRWXCIM-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.82
Rot. Bonds6

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

ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1316617) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID1316617
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Nameethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br
InChIInChI=1S/C19H18BrN3O3S/c1-3-23-10-14(20)16(22-23)17(24)21-18-15(19(25)26-4-2)13(11-27-18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H,21,24)
InChIKeyUWBXGVMJRWXCIM-UHFFFAOYSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
2-[[(4-Chloro-1-methyl-3-pyrazolyl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 660359
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
propyl 2-[(4-iodo-2-methylpyrazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743274
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
CID 2056595
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809
ethyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3-thiophenecarboxylate
CID 747857
ethyl 3-(1-methyl-1H-pyrazole-5-amido)-5-phenylthiophene-2-carboxylate
CID 25284527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate (CID 1316617) is ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br.
What is the InChIKey of ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is UWBXGVMJRWXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-3-23-10-14(20)16(22-23)17(24)21-18-15(19(25)26-4-2)13(11-27-18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 448.34 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1316617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).