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

C27H32N2O3S2 — CID 93169399

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

N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 93169399) has the molecular formula C27H32N2O3S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 93169399
• Molecular Formula: C27H32N2O3S2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.19
• IUPAC Name: N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1cccs1
• InChI: InChI=1S/C27H32N2O3S2/c1-4-19(2)16-28(27(31)25-6-5-14-33-25)17-26(30)29-13-11-24-22(12-15-34-24)23(29)18-32-21-9-7-20(3)8-10-21/h5-10,12,14-15,19,23H,4,11,13,16-18H2,1-3H3/t19-,23-/m0/s1
• InChIKey: XWBSCXYGBQAJDQ-CVDCTZTESA-N
• XLogP: 5.81
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 93169399) is N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide.

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

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

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

The InChIKey is XWBSCXYGBQAJDQ-CVDCTZTESA-N. The full InChI is InChI=1S/C27H32N2O3S2/c1-4-19(2)16-28(27(31)25-6-5-14-33-25)17-26(30)29-13-11-24-22(12-15-34-24)23(29)18-32-21-9-7-20(3)8-10-21/h5-10,12,14-15,19,23H,4,11,13,16-18H2,1-3H3/t19-,23-/m0/s1.

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

N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 496.70 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-methylbutyl]-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93169399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).