methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

C17H21N3O3S — CID 75401720

About methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 75401720) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
• PubChem CID: 75401720
• Molecular Formula: C17H21N3O3S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2c(C)nn(C)c2C)sc(C)c1C
• InChI: InChI=1S/C17H21N3O3S/c1-9-12(4)24-16(15(9)17(22)23-6)18-14(21)8-7-13-10(2)19-20(5)11(13)3/h7-8H,1-6H3,(H,18,21)/b8-7+
• InChIKey: WFBOREIZGJZLRI-BQYQJAHWSA-N
• XLogP: 3.15
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 75401720) is methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2c(C)nn(C)c2C)sc(C)c1C.

What is the InChIKey of methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The InChIKey is WFBOREIZGJZLRI-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-9-12(4)24-16(15(9)17(22)23-6)18-14(21)8-7-13-10(2)19-20(5)11(13)3/h7-8H,1-6H3,(H,18,21)/b8-7+.

What are the key properties of methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate?

methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4,5-dimethyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 75401720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).