diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C19H23N3O5S — CID 1001189

IUPACdiethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23N3O5S/c1-6-26-18(24)15-11(3)16(19(25)27-7-2)28-17(15)21-14(23)9-8-13-10-20-22(5)12(13)4/h8-10H,6-7H2,1-5H3,(H,21,23)/b9-8+
InChIKeyJJBCWTFFJJNDAW-CMDGGOBGSA-N
MW405.48 g/mol
LogP3.10
Rot. Bonds7

About diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1001189) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1001189
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namediethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H23N3O5S/c1-6-26-18(24)15-11(3)16(19(25)27-7-2)28-17(15)21-14(23)9-8-13-10-20-22(5)12(13)4/h8-10H,6-7H2,1-5H3,(H,21,23)/b9-8+
InChIKeyJJBCWTFFJJNDAW-CMDGGOBGSA-N
XLogP3.10
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
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
dimethyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-2,4-thiophenedicarboxylate
CID 2239634
2-methyl 4-propyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004780
diethyl 3-methyl-5-{[4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}thiophene-2,4-dicarboxylate
CID 12004781
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1001189) is diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JJBCWTFFJJNDAW-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-6-26-18(24)15-11(3)16(19(25)27-7-2)28-17(15)21-14(23)9-8-13-10-20-22(5)12(13)4/h8-10H,6-7H2,1-5H3,(H,21,23)/b9-8+.
What are the key properties of diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 405.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1001189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).