N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide

C28H31ClN2O4S — CID 93166573

About N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide (PubChem CID 93166573) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
• PubChem CID: 93166573
• Molecular Formula: C28H31ClN2O4S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccc(Cl)c(C)c2)C(C)C)cc1
• InChI: InChI=1S/C28H31ClN2O4S/c1-18(2)31(28(33)20-5-7-21(34-4)8-6-20)16-27(32)30-13-11-26-23(12-14-36-26)25(30)17-35-22-9-10-24(29)19(3)15-22/h5-10,12,14-15,18,25H,11,13,16-17H2,1-4H3/t25-/m1/s1
• InChIKey: COZKBFVQVZUGJD-RUZDIDTESA-N
• XLogP: 5.77
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide (CID 93166573) is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccc(Cl)c(C)c2)C(C)C)cc1.

What is the InChIKey of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

The InChIKey is COZKBFVQVZUGJD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-18(2)31(28(33)20-5-7-21(34-4)8-6-20)16-27(32)30-13-11-26-23(12-14-36-26)25(30)17-35-22-9-10-24(29)19(3)15-22/h5-10,12,14-15,18,25H,11,13,16-17H2,1-4H3/t25-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide?

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide has a molecular weight of 527.09 g/mol, XLogP of 5.77, 8 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-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 93166573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).