4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide

C25H23N3O2S2 — CID 52694457

About 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide (PubChem CID 52694457) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide
• PubChem CID: 52694457
• Molecular Formula: C25H23N3O2S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.12
• IUPAC Name: 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CCC(=O)N4CCc5sccc5C4)cc3)sc2c1
• InChI: InChI=1S/C25H23N3O2S2/c1-16-2-7-20-22(14-16)32-25(27-20)17-3-5-19(6-4-17)26-23(29)8-9-24(30)28-12-10-21-18(15-28)11-13-31-21/h2-7,11,13-14H,8-10,12,15H2,1H3,(H,26,29)
• InChIKey: GSGZATZVXKEIDI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide?

The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide (CID 52694457) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide.

What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide?

The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide is Cc1ccc2nc(-c3ccc(NC(=O)CCC(=O)N4CCc5sccc5C4)cc3)sc2c1.

What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide?

The InChIKey is GSGZATZVXKEIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-16-2-7-20-22(14-16)32-25(27-20)17-3-5-19(6-4-17)26-23(29)8-9-24(30)28-12-10-21-18(15-28)11-13-31-21/h2-7,11,13-14H,8-10,12,15H2,1H3,(H,26,29).

What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide?

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide has a molecular weight of 461.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 52694457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).