methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate

C26H28FN3O4S — CID 45187370

About methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45187370) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 45187370
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1sc2nc(CN3CCCCC3CCO)ccc2c1NC(=O)/C=C/c1ccc(F)cc1
• InChI: InChI=1S/C26H28FN3O4S/c1-34-26(33)24-23(29-22(32)12-7-17-5-8-18(27)9-6-17)21-11-10-19(28-25(21)35-24)16-30-14-3-2-4-20(30)13-15-31/h5-12,20,31H,2-4,13-16H2,1H3,(H,29,32)/b12-7+
• InChIKey: BCQFXFOCMIQJEP-KPKJPENVSA-N
• XLogP: 4.61
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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 methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 45187370) is methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCCC3CCO)ccc2c1NC(=O)/C=C/c1ccc(F)cc1.

What is the InChIKey of methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is BCQFXFOCMIQJEP-KPKJPENVSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-34-26(33)24-23(29-22(32)12-7-17-5-8-18(27)9-6-17)21-11-10-19(28-25(21)35-24)16-30-14-3-2-4-20(30)13-15-31/h5-12,20,31H,2-4,13-16H2,1H3,(H,29,32)/b12-7+.

What are the key properties of methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate?

methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-6-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45187370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).