propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C30H31N3O5S2 — CID 126097927

About propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126097927) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126097927
• Molecular Formula: C30H31N3O5S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.17
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2
• InChI: InChI=1S/C30H31N3O5S2/c1-17(2)38-25(34)16-32-28(36)24(40-30(32)37)15-20-14-18(3)33(19(20)4)29-26(22-12-8-9-13-23(22)39-29)27(35)31-21-10-6-5-7-11-21/h5-7,10-11,14-15,17H,8-9,12-13,16H2,1-4H3,(H,31,35)/b24-15+
• InChIKey: VHOABFKUABSNLL-BUVRLJJBSA-N
• XLogP: 6.27
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126097927) is propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2.

What is the InChIKey of propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is VHOABFKUABSNLL-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-17(2)38-25(34)16-32-28(36)24(40-30(32)37)15-20-14-18(3)33(19(20)4)29-26(22-12-8-9-13-23(22)39-29)27(35)31-21-10-6-5-7-11-21/h5-7,10-11,14-15,17H,8-9,12-13,16H2,1-4H3,(H,31,35)/b24-15+.

What are the key properties of propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 577.73 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126097927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).