3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide

C26H24ClN3O2S2 — CID 70808907

About 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide

3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide (PubChem CID 70808907) has the molecular formula C26H24ClN3O2S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
• PubChem CID: 70808907
• Molecular Formula: C26H24ClN3O2S2
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.10
• IUPAC Name: 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide
• SMILES: Cc1cccc(-c2c(C#CCN(C)C)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1
• InChI: InChI=1S/C26H24ClN3O2S2/c1-17-8-5-9-19(14-17)24-23(12-7-13-30(3)4)33-26-25(24)22(15-18(2)28-26)29-34(31,32)21-11-6-10-20(27)16-21/h5-6,8-11,14-16H,13H2,1-4H3,(H,28,29)
• InChIKey: WTHSRNGNWMMZEO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide (CID 70808907) is 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide is Cc1cccc(-c2c(C#CCN(C)C)sc3nc(C)cc(NS(=O)(=O)c4cccc(Cl)c4)c23)c1.

What is the InChIKey of 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

The InChIKey is WTHSRNGNWMMZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S2/c1-17-8-5-9-19(14-17)24-23(12-7-13-30(3)4)33-26-25(24)22(15-18(2)28-26)29-34(31,32)21-11-6-10-20(27)16-21/h5-6,8-11,14-16H,13H2,1-4H3,(H,28,29).

What are the key properties of 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide?

3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide has a molecular weight of 510.08 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-3-(3-methylphenyl)thieno[2,3-b]pyridin-4-yl]benzenesulfonamide is sourced from PubChem (CID 70808907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).