ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C44H44N4O5S2 — CID 126191379

About ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126191379) has the molecular formula C44H44N4O5S2 and a molecular weight of 772.99 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126191379
• Molecular Formula: C44H44N4O5S2
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.28
• IUPAC Name: ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H44N4O5S2/c1-6-9-22-33(7-2)48-41(51)35(26-32-25-28(4)47(29(32)5)42-38(43(52)53-8-3)34-23-16-17-24-36(34)55-42)40(50)46-44(48)54-27-37(49)45-39(30-18-12-10-13-19-30)31-20-14-11-15-21-31/h6-7,9-15,18-22,25-26,39H,1,8,16-17,23-24,27H2,2-5H3,(H,45,49)/b22-9-,33-7+,35-26+
• InChIKey: JLXQYQOUICJPHZ-LKVUVBQHSA-N
• XLogP: 8.60
• TPSA: 110.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126191379) is ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)OCC)CCCC4)c2C)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JLXQYQOUICJPHZ-LKVUVBQHSA-N. The full InChI is InChI=1S/C44H44N4O5S2/c1-6-9-22-33(7-2)48-41(51)35(26-32-25-28(4)47(29(32)5)42-38(43(52)53-8-3)34-23-16-17-24-36(34)55-42)40(50)46-44(48)54-27-37(49)45-39(30-18-12-10-13-19-30)31-20-14-11-15-21-31/h6-7,9-15,18-22,25-26,39H,1,8,16-17,23-24,27H2,2-5H3,(H,45,49)/b22-9-,33-7+,35-26+.

What are the key properties of ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 772.99 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126191379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).