[3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate

C25H31N5O4S — CID 71125744

About [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate

[3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate (PubChem CID 71125744) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
• PubChem CID: 71125744
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1N)CCC(OC(=O)NCc1cn[nH]c1C)C2
• InChI: InChI=1S/C25H31N5O4S/c1-3-33-20-7-5-4-6-16(20)8-11-22(31)29-24-23(26)19-10-9-18(12-21(19)35-24)34-25(32)27-13-17-14-28-30-15(17)2/h4-7,14,18H,3,8-13,26H2,1-2H3,(H,27,32)(H,28,30)(H,29,31)
• InChIKey: SGULLWIFJXPHRS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 131.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate?

The IUPAC name of [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate (CID 71125744) is [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate.

What is the SMILES notation for [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate?

The canonical SMILES for [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1N)CCC(OC(=O)NCc1cn[nH]c1C)C2.

What is the InChIKey of [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate?

The InChIKey is SGULLWIFJXPHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-3-33-20-7-5-4-6-16(20)8-11-22(31)29-24-23(26)19-10-9-18(12-21(19)35-24)34-25(32)27-13-17-14-28-30-15(17)2/h4-7,14,18H,3,8-13,26H2,1-2H3,(H,27,32)(H,28,30)(H,29,31).

What are the key properties of [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate?

[3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 71125744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).