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

C30H33FN2O3S — CID 93167426

About N-(cyclopropylmethyl)-2-fluoro-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-(cyclopropylmethyl)-2-fluoro-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 93167426) has the molecular formula C30H33FN2O3S and a molecular weight of 520.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-fluoro-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-(cyclopropylmethyl)-2-fluoro-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: 93167426
• Molecular Formula: C30H33FN2O3S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-(cyclopropylmethyl)-2-fluoro-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: CC(C)c1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2ccccc2F)cc1
• InChI: InChI=1S/C30H33FN2O3S/c1-20(2)22-9-11-23(12-10-22)36-19-27-25-14-16-37-28(25)13-15-33(27)29(34)18-32(17-21-7-8-21)30(35)24-5-3-4-6-26(24)31/h3-6,9-12,14,16,20-21,27H,7-8,13,15,17-19H2,1-2H3/t27-/m0/s1
• InChIKey: WRXQFTYCWQPKJD-MHZLTWQESA-N
• XLogP: 6.07
• 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	520.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-fluoro-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-(cyclopropylmethyl)-2-fluoro-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 93167426) is N-(cyclopropylmethyl)-2-fluoro-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-(cyclopropylmethyl)-2-fluoro-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-(cyclopropylmethyl)-2-fluoro-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 CC(C)c1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2ccccc2F)cc1.

What is the InChIKey of N-(cyclopropylmethyl)-2-fluoro-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 WRXQFTYCWQPKJD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN2O3S/c1-20(2)22-9-11-23(12-10-22)36-19-27-25-14-16-37-28(25)13-15-33(27)29(34)18-32(17-21-7-8-21)30(35)24-5-3-4-6-26(24)31/h3-6,9-12,14,16,20-21,27H,7-8,13,15,17-19H2,1-2H3/t27-/m0/s1.

What are the key properties of N-(cyclopropylmethyl)-2-fluoro-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-(cyclopropylmethyl)-2-fluoro-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 520.67 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-fluoro-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 93167426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).