ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H31N3O4S2 — CID 137162705

About ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 137162705) has the molecular formula C29H31N3O4S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 137162705
• Molecular Formula: C29H31N3O4S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.18
• IUPAC Name: ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-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\S/C(=N/c4cc(C)ccc4OC)NC3=O)c2C)sc2c1CCCC2
• InChI: InChI=1S/C29H31N3O4S2/c1-6-36-28(34)25-20-9-7-8-10-23(20)37-27(25)32-17(3)14-19(18(32)4)15-24-26(33)31-29(38-24)30-21-13-16(2)11-12-22(21)35-5/h11-15H,6-10H2,1-5H3,(H,30,31,33)/b24-15-
• InChIKey: MUURZRCASVTKSI-IWIPYMOSSA-N
• XLogP: 6.42
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 137162705) is ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-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-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-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\S/C(=N/c4cc(C)ccc4OC)NC3=O)c2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MUURZRCASVTKSI-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H31N3O4S2/c1-6-36-28(34)25-20-9-7-8-10-23(20)37-27(25)32-17(3)14-19(18(32)4)15-24-26(33)31-29(38-24)30-21-13-16(2)11-12-22(21)35-5/h11-15H,6-10H2,1-5H3,(H,30,31,33)/b24-15-.

What are the key properties of ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 549.72 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 137162705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).