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

C28H32N4O4S — CID 89294988

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

[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate (PubChem CID 89294988) 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-ethylpyrazol-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-ethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 89294988
• 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-ethylpyrazol-3-yl)methyl]carbamate
• SMILES: C#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(COC(=O)NCc1ccnn1CC)C2
• InChI: InChI=1S/C28H32N4O4S/c1-4-23-24-10-9-19(17-36-28(35)29-16-21-11-12-30-32(21)5-2)14-25(24)37-27(23)31-26(34)13-18(3)20-7-6-8-22(33)15-20/h1,6-8,11-12,15,18-19,33H,5,9-10,13-14,16-17H2,2-3H3,(H,29,35)(H,31,34)
• InChIKey: MLPNJGRXCSIFOO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.82
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-ethylpyrazol-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-ethylpyrazol-3-yl)methyl]carbamate (CID 89294988) is [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-3-yl)methyl]carbamate is C#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(COC(=O)NCc1ccnn1CC)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-ethylpyrazol-3-yl)methyl]carbamate?

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

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-ethylpyrazol-3-yl)methyl]carbamate?

[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 4.82, 9 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-ethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 89294988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).