ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C20H17BrN4O3S — CID 19576348

IUPACethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)c(C#N)c1C
InChIInChI=1S/C20H17BrN4O3S/c1-3-28-20(27)17-12(2)16(8-22)19(29-17)24-18(26)14-6-4-5-13(7-14)10-25-11-15(21)9-23-25/h4-7,9,11H,3,10H2,1-2H3,(H,24,26)
InChIKeyXVTYJPRVWJGQRX-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.36
Rot. Bonds6

About ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 19576348) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID19576348
Molecular FormulaC20H17BrN4O3S
Molecular Weight473.35 g/mol
Exact Mass472.02
IUPAC Nameethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)c(C#N)c1C
InChIInChI=1S/C20H17BrN4O3S/c1-3-28-20(27)17-12(2)16(8-22)19(29-17)24-18(26)14-6-4-5-13(7-14)10-25-11-15(21)9-23-25/h4-7,9,11H,3,10H2,1-2H3,(H,24,26)
InChIKeyXVTYJPRVWJGQRX-UHFFFAOYSA-N
XLogP4.36
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
CID 55502906
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55336883
4-cyano-N,N-diethyl-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1040259
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346457
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340408
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330938
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23999884
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 19576348) is ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(Cn3cc(Br)cn3)c2)c(C#N)c1C.
What is the InChIKey of ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is XVTYJPRVWJGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c1-3-28-20(27)17-12(2)16(8-22)19(29-17)24-18(26)14-6-4-5-13(7-14)10-25-11-15(21)9-23-25/h4-7,9,11H,3,10H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 473.35 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 19576348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).