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

C22H28N4O3S — CID 71125652

About [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-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-methyl-N-propan-2-ylcarbamate (PubChem CID 71125652) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 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-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-methyl-N-propan-2-ylcarbamate
• PubChem CID: 71125652
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
• SMILES: CC(C)N(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2N)C1
• InChI: InChI=1S/C22H28N4O3S/c1-14(2)26(3)22(28)29-13-16-6-8-17-18(11-16)30-21(20(17)23)25-19(27)9-7-15-5-4-10-24-12-15/h4-5,7,9-10,12,14,16H,6,8,11,13,23H2,1-3H3,(H,25,27)/b9-7+
• InChIKey: RZOICFOTISZQFT-VQHVLOKHSA-N
• XLogP: 3.96
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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-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-methyl-N-propan-2-ylcarbamate (CID 71125652) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-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-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-methyl-N-propan-2-ylcarbamate is CC(C)N(C)C(=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-methyl-N-propan-2-ylcarbamate?

The InChIKey is RZOICFOTISZQFT-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14(2)26(3)22(28)29-13-16-6-8-17-18(11-16)30-21(20(17)23)25-19(27)9-7-15-5-4-10-24-12-15/h4-5,7,9-10,12,14,16H,6,8,11,13,23H2,1-3H3,(H,25,27)/b9-7+.

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-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-methyl-N-propan-2-ylcarbamate has a molecular weight of 428.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 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-methyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 71125652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).