ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H24N2O4S2 — CID 6043896

About ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6043896) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6043896
• Molecular Formula: C22H24N2O4S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.12
• IUPAC Name: ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)sc2c1CCCC2
• InChI: InChI=1S/C22H24N2O4S2/c1-5-28-21(26)18-15-8-6-7-9-16(15)29-20(18)24-12(2)10-14(13(24)3)11-17-19(25)23(4)22(27)30-17/h10-11H,5-9H2,1-4H3/b17-11-
• InChIKey: JYRPKUOKDDRUKV-BOPFTXTBSA-N
• XLogP: 4.88
• TPSA: 68.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6043896) is ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(/C=C3\SC(=O)N(C)C3=O)c2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JYRPKUOKDDRUKV-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-5-28-21(26)18-15-8-6-7-9-16(15)29-20(18)24-12(2)10-14(13(24)3)11-17-19(25)23(4)22(27)30-17/h10-11H,5-9H2,1-4H3/b17-11-.

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

ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,5-dimethyl-3-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6043896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).