ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate

C21H22N4O4S — CID 19472349

IUPACethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C21H22N4O4S/c1-5-29-21(28)15-11(2)17(18(22)26)30-20(15)23-19(27)16-12(3)24-25(13(16)4)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3,(H2,22,26)(H,23,27)
InChIKeyGSZAIFWKWJSESE-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.39
Rot. Bonds6

About ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 19472349) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID19472349
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C21H22N4O4S/c1-5-29-21(28)15-11(2)17(18(22)26)30-20(15)23-19(27)16-12(3)24-25(13(16)4)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3,(H2,22,26)(H,23,27)
InChIKeyGSZAIFWKWJSESE-UHFFFAOYSA-N
XLogP3.39
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
ethyl 3,5-dimethyl-1-{4-[(2-thienylcarbonyl)amino]phenyl}-1H-pyrazole-4-carboxylate
CID 2740651
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
Ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 2086975
diethyl 5-{[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 1202624
diethyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2115826
Ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
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(E)-diethyl 5-(2-(5-imino-3-methyl-1-phenyl-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-3-methylthiophene-2,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate (CID 19472349) is ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is GSZAIFWKWJSESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-5-29-21(28)15-11(2)17(18(22)26)30-20(15)23-19(27)16-12(3)24-25(13(16)4)14-9-7-6-8-10-14/h6-10H,5H2,1-4H3,(H2,22,26)(H,23,27).
What are the key properties of ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19472349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).