2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

C24H22N4O2S2 — CID 23799036

About 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 23799036) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 23799036
• Molecular Formula: C24H22N4O2S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.12
• IUPAC Name: 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCc1ccccn1
• InChI: InChI=1S/C24H22N4O2S2/c29-20(26-14-16-8-6-7-13-25-16)15-31-24-27-22-21(18-11-4-5-12-19(18)32-22)23(30)28(24)17-9-2-1-3-10-17/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,26,29)
• InChIKey: GORPWXLCDNRXHI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 23799036) is 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NCc1ccccn1.

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

The InChIKey is GORPWXLCDNRXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c29-20(26-14-16-8-6-7-13-25-16)15-31-24-27-22-21(18-11-4-5-12-19(18)32-22)23(30)28(24)17-9-2-1-3-10-17/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,26,29).

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

2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 462.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 23799036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).