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-prop-2-enylbenzamide

C28H29ClN2O4S — CID 93166785

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-prop-2-enylbenzamide

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-prop-2-enylbenzamide (PubChem CID 93166785) has the molecular formula C28H29ClN2O4S and a molecular weight of 525.07 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-prop-2-enylbenzamide.

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-prop-2-enylbenzamide
• PubChem CID: 93166785
• Molecular Formula: C28H29ClN2O4S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.15
• 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-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H29ClN2O4S/c1-4-13-30(28(33)20-5-7-21(34-3)8-6-20)17-27(32)31-14-11-26-23(12-15-36-26)25(31)18-35-22-9-10-24(29)19(2)16-22/h4-10,12,15-16,25H,1,11,13-14,17-18H2,2-3H3/t25-/m1/s1
• InChIKey: FKNVQQZZIYTMOD-RUZDIDTESA-N
• XLogP: 5.55
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-prop-2-enylbenzamide?

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-prop-2-enylbenzamide (CID 93166785) 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-prop-2-enylbenzamide.

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-prop-2-enylbenzamide?

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-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccc(OC)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-prop-2-enylbenzamide?

The InChIKey is FKNVQQZZIYTMOD-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29ClN2O4S/c1-4-13-30(28(33)20-5-7-21(34-3)8-6-20)17-27(32)31-14-11-26-23(12-15-36-26)25(31)18-35-22-9-10-24(29)19(2)16-22/h4-10,12,15-16,25H,1,11,13-14,17-18H2,2-3H3/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-prop-2-enylbenzamide?

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-prop-2-enylbenzamide has a molecular weight of 525.07 g/mol, XLogP of 5.55, 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-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 93166785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).