methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H27N3O3S — CID 6371950

About methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6371950) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6371950
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c2C)sc2c1CCCC2
• InChI: InChI=1S/C27H27N3O3S/c1-16-14-19(15-22-17(2)28-30(25(22)31)20-10-6-5-7-11-20)18(3)29(16)26-24(27(32)33-4)21-12-8-9-13-23(21)34-26/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/b22-15+
• InChIKey: HGFJUOLYUULMML-PXLXIMEGSA-N
• XLogP: 5.63
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6371950) is methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)N=C3C)c2C)sc2c1CCCC2.

What is the InChIKey of methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HGFJUOLYUULMML-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-16-14-19(15-22-17(2)28-30(25(22)31)20-10-6-5-7-11-20)18(3)29(16)26-24(27(32)33-4)21-12-8-9-13-23(21)34-26/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/b22-15+.

What are the key properties of methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6371950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).