[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

C28H32N4O4S — CID 89294990

About [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 89294990) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 89294990
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• SMILES: C#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(COC(=O)NCc1cc(C)nn1C)C2
• InChI: InChI=1S/C28H32N4O4S/c1-5-23-24-10-9-19(16-36-28(35)29-15-21-12-18(3)31-32(21)4)13-25(24)37-27(23)30-26(34)11-17(2)20-7-6-8-22(33)14-20/h1,6-8,12,14,17,19,33H,9-11,13,15-16H2,2-4H3,(H,29,35)(H,30,34)
• InChIKey: WVWHFOACFHDPCN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The IUPAC name of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 89294990) is [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

What is the SMILES notation for [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The canonical SMILES for [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is C#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(COC(=O)NCc1cc(C)nn1C)C2.

What is the InChIKey of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The InChIKey is WVWHFOACFHDPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-5-23-24-10-9-19(16-36-28(35)29-15-21-12-18(3)31-32(21)4)13-25(24)37-27(23)30-26(34)11-17(2)20-7-6-8-22(33)14-20/h1,6-8,12,14,17,19,33H,9-11,13,15-16H2,2-4H3,(H,29,35)(H,30,34).

What are the key properties of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 89294990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).