ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H29N3O5S2 — CID 126179837

About ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126179837) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-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)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126179837
• Molecular Formula: C29H29N3O5S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.15
• IUPAC Name: ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4OC)C3=O)c2C)sc2c1CCCC2
• InChI: InChI=1S/C29H29N3O5S2/c1-5-37-28(35)24-19-10-6-9-13-23(19)39-27(24)31-16(2)14-18(17(31)3)15-20-25(33)30-29(38)32(26(20)34)21-11-7-8-12-22(21)36-4/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3,(H,30,33,38)/b20-15+
• InChIKey: LWNGOJLSFRKDQP-HMMYKYKNSA-N
• XLogP: 5.05
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.05
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-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)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126179837) is ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-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)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-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)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4OC)C3=O)c2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LWNGOJLSFRKDQP-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-5-37-28(35)24-19-10-6-9-13-23(19)39-27(24)31-16(2)14-18(17(31)3)15-20-25(33)30-29(38)32(26(20)34)21-11-7-8-12-22(21)36-4/h7-8,11-12,14-15H,5-6,9-10,13H2,1-4H3,(H,30,33,38)/b20-15+.

What are the key properties of ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126179837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).