N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide

C26H29FN2O3S2 — CID 93170858

About N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide (PubChem CID 93170858) has the molecular formula C26H29FN2O3S2 and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide
• PubChem CID: 93170858
• Molecular Formula: C26H29FN2O3S2
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)c1cccs1
• InChI: InChI=1S/C26H29FN2O3S2/c1-3-18(2)15-28(26(31)24-5-4-13-33-24)16-25(30)29-12-10-23-21(11-14-34-23)22(29)17-32-20-8-6-19(27)7-9-20/h4-9,11,13-14,18,22H,3,10,12,15-17H2,1-2H3/t18-,22+/m1/s1
• InChIKey: VCNBHVYWEHSTQJ-GCJKJVERSA-N
• XLogP: 5.64
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide (CID 93170858) is N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)c1cccs1.

What is the InChIKey of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide?

The InChIKey is VCNBHVYWEHSTQJ-GCJKJVERSA-N. The full InChI is InChI=1S/C26H29FN2O3S2/c1-3-18(2)15-28(26(31)24-5-4-13-33-24)16-25(30)29-12-10-23-21(11-14-34-23)22(29)17-32-20-8-6-19(27)7-9-20/h4-9,11,13-14,18,22H,3,10,12,15-17H2,1-2H3/t18-,22+/m1/s1.

What are the key properties of N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide?

N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 93170858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).