ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

C26H20N4O3S — CID 46094175

IUPACethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3csc4ccccc34)c2)n(-c2ccccn2)n1
InChIInChI=1S/C26H20N4O3S/c1-2-33-26(32)21-15-22(30(29-21)24-12-5-6-13-27-24)17-8-7-9-18(14-17)28-25(31)20-16-34-23-11-4-3-10-19(20)23/h3-16H,2H2,1H3,(H,28,31)
InChIKeyBPCXVGZBNUHYNT-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.58
Rot. Bonds6

About ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46094175) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46094175
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Nameethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3csc4ccccc34)c2)n(-c2ccccn2)n1
InChIInChI=1S/C26H20N4O3S/c1-2-33-26(32)21-15-22(30(29-21)24-12-5-6-13-27-24)17-8-7-9-18(14-17)28-25(31)20-16-34-23-11-4-3-10-19(20)23/h3-16H,2H2,1H3,(H,28,31)
InChIKeyBPCXVGZBNUHYNT-UHFFFAOYSA-N
XLogP5.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 92820852
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094333
ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094332
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094376
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 5-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094395
ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46094083

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46094175) is ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3csc4ccccc34)c2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is BPCXVGZBNUHYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-2-33-26(32)21-15-22(30(29-21)24-12-5-6-13-27-24)17-8-7-9-18(14-17)28-25(31)20-16-34-23-11-4-3-10-19(20)23/h3-16H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46094175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).