[3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate

C22H26N4O4S — CID 71125569

About [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate

[3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate (PubChem CID 71125569) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate
• PubChem CID: 71125569
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate
• SMILES: Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1N)CCC(COC(=O)N1CC(O)C1)C2
• InChI: InChI=1S/C22H26N4O4S/c1-13-6-7-24-9-15(13)3-5-19(28)25-21-20(23)17-4-2-14(8-18(17)31-21)12-30-22(29)26-10-16(27)11-26/h3,5-7,9,14,16,27H,2,4,8,10-12,23H2,1H3,(H,25,28)/b5-3+
• InChIKey: RZQGWNSRMPZJQD-HWKANZROSA-N
• XLogP: 2.60
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate?

The IUPAC name of [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate (CID 71125569) is [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate is Cc1ccncc1/C=C/C(=O)Nc1sc2c(c1N)CCC(COC(=O)N1CC(O)C1)C2.

What is the InChIKey of [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate?

The InChIKey is RZQGWNSRMPZJQD-HWKANZROSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13-6-7-24-9-15(13)3-5-19(28)25-21-20(23)17-4-2-14(8-18(17)31-21)12-30-22(29)26-10-16(27)11-26/h3,5-7,9,14,16,27H,2,4,8,10-12,23H2,1H3,(H,25,28)/b5-3+.

What are the key properties of [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate?

[3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 71125569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).