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

C22H23N5O4S — CID 71125287

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

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 71125287) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 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] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
• PubChem CID: 71125287
• Molecular Formula: C22H23N5O4S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.15
• IUPAC Name: [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
• SMILES: Cc1oncc1CNC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2N)C1
• InChI: InChI=1S/C22H23N5O4S/c1-13-15(12-26-31-13)11-25-22(29)30-16-5-6-17-18(9-16)32-21(20(17)23)27-19(28)7-4-14-3-2-8-24-10-14/h2-4,7-8,10,12,16H,5-6,9,11,23H2,1H3,(H,25,29)(H,27,28)/b7-4+
• InChIKey: GHATZBGSBUOPAF-QPJJXVBHSA-N
• XLogP: 3.46
• TPSA: 132.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 71125287) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate.

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] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The canonical SMILES for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate is Cc1oncc1CNC(=O)OC1CCc2c(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] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The InChIKey is GHATZBGSBUOPAF-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13-15(12-26-31-13)11-25-22(29)30-16-5-6-17-18(9-16)32-21(20(17)23)27-19(28)7-4-14-3-2-8-24-10-14/h2-4,7-8,10,12,16H,5-6,9,11,23H2,1H3,(H,25,29)(H,27,28)/b7-4+.

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] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 453.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 71125287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).