3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

C30H35ClN2O3S — CID 46010454

About 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide

3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 46010454) has the molecular formula C30H35ClN2O3S and a molecular weight of 539.14 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 46010454
• Molecular Formula: C30H35ClN2O3S
• Molecular Weight: 539.14 g/mol
• Exact Mass: 538.21
• IUPAC Name: 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: CC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C30H35ClN2O3S/c1-20(2)17-32(30(35)23-6-5-7-24(31)16-23)18-29(34)33-14-12-28-26(13-15-37-28)27(33)19-36-25-10-8-22(9-11-25)21(3)4/h5-11,13,15-16,20-21,27H,12,14,17-19H2,1-4H3
• InChIKey: QXBIGFGAKXKOOK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.14
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 46010454) is 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

What is the SMILES notation for 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is CC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The InChIKey is QXBIGFGAKXKOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3S/c1-20(2)17-32(30(35)23-6-5-7-24(31)16-23)18-29(34)33-14-12-28-26(13-15-37-28)27(33)19-36-25-10-8-22(9-11-25)21(3)4/h5-11,13,15-16,20-21,27H,12,14,17-19H2,1-4H3.

What are the key properties of 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 539.14 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 46010454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).