N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C27H30N2O5S2 — CID 93172604

About N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 93172604) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 93172604
• Molecular Formula: C27H30N2O5S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H30N2O5S2/c1-4-14-28(36(31,32)23-10-8-20(2)9-11-23)18-27(30)29-15-12-26-24(13-16-35-26)25(29)19-34-22-7-5-6-21(17-22)33-3/h4-11,13,16-17,25H,1,12,14-15,18-19H2,2-3H3/t25-/m1/s1
• InChIKey: ROUDOZQGAJFAIS-RUZDIDTESA-N
• XLogP: 4.45
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?

The IUPAC name of N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 93172604) is N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is ROUDOZQGAJFAIS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-4-14-28(36(31,32)23-10-8-20(2)9-11-23)18-27(30)29-15-12-26-24(13-16-35-26)25(29)19-34-22-7-5-6-21(17-22)33-3/h4-11,13,16-17,25H,1,12,14-15,18-19H2,2-3H3/t25-/m1/s1.

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

N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 526.68 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 93172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).