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

C20H25N3O5S — CID 1001206

IUPAC2-O-ethyl 4-O-propan-2-yl 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)OC(C)C)c1C
InChIInChI=1S/C20H25N3O5S/c1-7-27-20(26)17-12(4)16(19(25)28-11(2)3)18(29-17)22-15(24)9-8-14-10-21-23(6)13(14)5/h8-11H,7H2,1-6H3,(H,22,24)/b9-8+
InChIKeySZBCJUOOURRSEM-CMDGGOBGSA-N
MW419.50 g/mol
LogP3.49
Rot. Bonds7

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

2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1001206) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1001206
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-O-ethyl 4-O-propan-2-yl 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)OC(C)C)c1C
InChIInChI=1S/C20H25N3O5S/c1-7-27-20(26)17-12(4)16(19(25)28-11(2)3)18(29-17)22-15(24)9-8-14-10-21-23(6)13(14)5/h8-11H,7H2,1-6H3,(H,22,24)/b9-8+
InChIKeySZBCJUOOURRSEM-CMDGGOBGSA-N
XLogP3.49
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.49
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
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
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
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
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-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1001206) is 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 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)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SZBCJUOOURRSEM-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-7-27-20(26)17-12(4)16(19(25)28-11(2)3)18(29-17)22-15(24)9-8-14-10-21-23(6)13(14)5/h8-11H,7H2,1-6H3,(H,22,24)/b9-8+.
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propan-2-yl 5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1001206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).