2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C25H34N2O4S — CID 46027191

About 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 46027191) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• PubChem CID: 46027191
• Molecular Formula: C25H34N2O4S
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.22
• IUPAC Name: 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)C(C)C(C)(C)O
• InChI: InChI=1S/C25H34N2O4S/c1-6-12-26(18(2)25(3,4)29)16-24(28)27-13-10-23-21(11-14-32-23)22(27)17-31-20-9-7-8-19(15-20)30-5/h6-9,11,14-15,18,22,29H,1,10,12-13,16-17H2,2-5H3
• InChIKey: LSRPKSAYXIMZIB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 46027191) is 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is C=CCN(CC(=O)N1CCc2sccc2C1COc1cccc(OC)c1)C(C)C(C)(C)O.

What is the InChIKey of 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

The InChIKey is LSRPKSAYXIMZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-6-12-26(18(2)25(3,4)29)16-24(28)27-13-10-23-21(11-14-32-23)22(27)17-31-20-9-7-8-19(15-20)30-5/h6-9,11,14-15,18,22,29H,1,10,12-13,16-17H2,2-5H3.

What are the key properties of 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?

2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 458.62 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-hydroxy-3-methylbutan-2-yl)-prop-2-enylamino]-1-[4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46027191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).