2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide

C24H26N4O2S3 — CID 3192227

About 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3192227) has the molecular formula C24H26N4O2S3 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 3192227
• Molecular Formula: C24H26N4O2S3
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide
• SMILES: CC1(C)CC(=O)c2nc(NC(=O)CSc3nc(C4CC4)nc4sc5c(c34)CCCC5)sc2C1
• InChI: InChI=1S/C24H26N4O2S3/c1-24(2)9-14(29)19-16(10-24)33-23(26-19)25-17(30)11-31-21-18-13-5-3-4-6-15(13)32-22(18)28-20(27-21)12-7-8-12/h12H,3-11H2,1-2H3,(H,25,26,30)
• InChIKey: RSVSIQCOPWTBCY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide (CID 3192227) is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide is CC1(C)CC(=O)c2nc(NC(=O)CSc3nc(C4CC4)nc4sc5c(c34)CCCC5)sc2C1.

What is the InChIKey of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is RSVSIQCOPWTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S3/c1-24(2)9-14(29)19-16(10-24)33-23(26-19)25-17(30)11-31-21-18-13-5-3-4-6-15(13)32-22(18)28-20(27-21)12-7-8-12/h12H,3-11H2,1-2H3,(H,25,26,30).

What are the key properties of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide?

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 498.70 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(6,6-dimethyl-4-oxo-5,7-dihydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3192227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).