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

C26H29ClN2O3S2 — CID 93166484

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

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 93166484) has the molecular formula C26H29ClN2O3S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
• PubChem CID: 93166484
• Molecular Formula: C26H29ClN2O3S2
• Molecular Weight: 517.12 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
• SMILES: CC(C)CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1cccs1
• InChI: InChI=1S/C26H29ClN2O3S2/c1-18(2)9-12-28(26(31)24-4-3-14-33-24)16-25(30)29-13-10-23-21(11-15-34-23)22(29)17-32-20-7-5-19(27)6-8-20/h3-8,11,14-15,18,22H,9-10,12-13,16-17H2,1-2H3/t22-/m1/s1
• InChIKey: NWOYXAPPOXYJMM-JOCHJYFZSA-N
• XLogP: 6.16
• 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	517.12
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (CID 93166484) is N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

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

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

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

The InChIKey is NWOYXAPPOXYJMM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29ClN2O3S2/c1-18(2)9-12-28(26(31)24-4-3-14-33-24)16-25(30)29-13-10-23-21(11-15-34-23)22(29)17-32-20-7-5-19(27)6-8-20/h3-8,11,14-15,18,22H,9-10,12-13,16-17H2,1-2H3/t22-/m1/s1.

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

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 517.12 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 93166484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).