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

C32H34N2O4S — CID 98339043

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

N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (PubChem CID 98339043) has the molecular formula C32H34N2O4S and a molecular weight of 542.70 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• PubChem CID: 98339043
• Molecular Formula: C32H34N2O4S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(C(C)C)cc2)Cc2ccco2)cc1
• InChI: InChI=1S/C32H34N2O4S/c1-22(2)24-10-12-26(13-11-24)38-21-29-28-15-18-39-30(28)14-16-34(29)31(35)20-33(19-27-5-4-17-37-27)32(36)25-8-6-23(3)7-9-25/h4-13,15,17-18,22,29H,14,16,19-21H2,1-3H3/t29-/m0/s1
• InChIKey: UCEUVQKADOGVMC-LJAQVGFWSA-N
• XLogP: 6.62
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide (CID 98339043) is N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-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 N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide?

The canonical SMILES for N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is Cc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(C(C)C)cc2)Cc2ccco2)cc1.

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

The InChIKey is UCEUVQKADOGVMC-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34N2O4S/c1-22(2)24-10-12-26(13-11-24)38-21-29-28-15-18-39-30(28)14-16-34(29)31(35)20-33(19-27-5-4-17-37-27)32(36)25-8-6-23(3)7-9-25/h4-13,15,17-18,22,29H,14,16,19-21H2,1-3H3/t29-/m0/s1.

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

N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide has a molecular weight of 542.70 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-4-methyl-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzamide is sourced from PubChem (CID 98339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).