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

C29H33ClN2O4S — CID 42837695

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

2-chloro-N-(2-methoxyethyl)-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 42837695) has the molecular formula C29H33ClN2O4S and a molecular weight of 541.11 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-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: 2-chloro-N-(2-methoxyethyl)-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: 42837695
• Molecular Formula: C29H33ClN2O4S
• Molecular Weight: 541.11 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-chloro-N-(2-methoxyethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: COCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H33ClN2O4S/c1-20(2)21-8-10-22(11-9-21)36-19-26-24-13-17-37-27(24)12-14-32(26)28(33)18-31(15-16-35-3)29(34)23-6-4-5-7-25(23)30/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3
• InChIKey: XPSRTWFEBFLWMN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.11
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-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 2-chloro-N-(2-methoxyethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 42837695) is 2-chloro-N-(2-methoxyethyl)-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 2-chloro-N-(2-methoxyethyl)-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 2-chloro-N-(2-methoxyethyl)-N-[2-oxo-2-[4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is COCCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-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 XPSRTWFEBFLWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4S/c1-20(2)21-8-10-22(11-9-21)36-19-26-24-13-17-37-27(24)12-14-32(26)28(33)18-31(15-16-35-3)29(34)23-6-4-5-7-25(23)30/h4-11,13,17,20,26H,12,14-16,18-19H2,1-3H3.

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

2-chloro-N-(2-methoxyethyl)-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 541.11 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-methoxyethyl)-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 42837695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).