[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate

C21H26N4O3S — CID 71125648

About [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate (PubChem CID 71125648) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate
• PubChem CID: 71125648
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2N)C1
• InChI: InChI=1S/C21H26N4O3S/c1-13(2)24-21(27)28-12-15-5-7-16-17(10-15)29-20(19(16)22)25-18(26)8-6-14-4-3-9-23-11-14/h3-4,6,8-9,11,13,15H,5,7,10,12,22H2,1-2H3,(H,24,27)(H,25,26)/b8-6+
• InChIKey: MIFWYBYSNCRLGR-SOFGYWHQSA-N
• XLogP: 3.62
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate?

The IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate (CID 71125648) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate.

What is the SMILES notation for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate?

The canonical SMILES for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2N)C1.

What is the InChIKey of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate?

The InChIKey is MIFWYBYSNCRLGR-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(2)24-21(27)28-12-15-5-7-16-17(10-15)29-20(19(16)22)25-18(26)8-6-14-4-3-9-23-11-14/h3-4,6,8-9,11,13,15H,5,7,10,12,22H2,1-2H3,(H,24,27)(H,25,26)/b8-6+.

What are the key properties of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate?

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 414.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 71125648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).