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

C26H27ClN2O4S2 — CID 98182880

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

N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 98182880) has the molecular formula C26H27ClN2O4S2 and a molecular weight of 531.10 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]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
• PubChem CID: 98182880
• Molecular Formula: C26H27ClN2O4S2
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.11
• IUPAC Name: N-[2-[(4S)-4-[(4-chlorophenoxy)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]1COc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H27ClN2O4S2/c1-3-14-28(35(31,32)22-10-4-19(2)5-11-22)17-26(30)29-15-12-25-23(13-16-34-25)24(29)18-33-21-8-6-20(27)7-9-21/h3-11,13,16,24H,1,12,14-15,17-18H2,2H3/t24-/m1/s1
• InChIKey: NNKKXJQHHVEPOD-XMMPIXPASA-N
• XLogP: 5.09
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	5.09
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-chlorophenoxy)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-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 98182880) is N-[2-[(4S)-4-[(4-chlorophenoxy)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-[(4-chlorophenoxy)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-[(4-chlorophenoxy)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]1COc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.

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]-4-methyl-N-prop-2-enylbenzenesulfonamide?

The InChIKey is NNKKXJQHHVEPOD-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27ClN2O4S2/c1-3-14-28(35(31,32)22-10-4-19(2)5-11-22)17-26(30)29-15-12-25-23(13-16-34-25)24(29)18-33-21-8-6-20(27)7-9-21/h3-11,13,16,24H,1,12,14-15,17-18H2,2H3/t24-/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]-4-methyl-N-prop-2-enylbenzenesulfonamide?

N-[2-[(4S)-4-[(4-chlorophenoxy)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 531.10 g/mol, XLogP of 5.09, 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]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 98182880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).