methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate

C18H17N3O3S — CID 42111276

IUPACmethyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCCn1nccc1C(=O)Nc1cc(-c2ccccc2)sc1C(=O)OC
InChIInChI=1S/C18H17N3O3S/c1-3-21-14(9-10-19-21)17(22)20-13-11-15(12-7-5-4-6-8-12)25-16(13)18(23)24-2/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyRPPHZCHWFWWEFZ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 42111276) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID42111276
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCCn1nccc1C(=O)Nc1cc(-c2ccccc2)sc1C(=O)OC
InChIInChI=1S/C18H17N3O3S/c1-3-21-14(9-10-19-21)17(22)20-13-11-15(12-7-5-4-6-8-12)25-16(13)18(23)24-2/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyRPPHZCHWFWWEFZ-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-({[1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
CID 25218477
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4668907
Methyl 3-{[(1-methyl-1H-pyrazol-5-YL)carbonyl]amino}-2-thiophenecarboxylate
CID 6467010
Methyl 3-[(1-ethylpyrazol-3-yl)carbonylamino]thiophene-2-carboxylate
CID 6468769
methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 1316617
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
Methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 72700741
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
propyl 2-[(4-iodo-2-methylpyrazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743274
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 752809

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate (CID 42111276) is methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate is CCn1nccc1C(=O)Nc1cc(-c2ccccc2)sc1C(=O)OC.
What is the InChIKey of methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is RPPHZCHWFWWEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-21-14(9-10-19-21)17(22)20-13-11-15(12-7-5-4-6-8-12)25-16(13)18(23)24-2/h4-11H,3H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethylpyrazole-3-carbonyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 42111276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).