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

C25H23N5O3S2 — CID 5183399

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

2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide (PubChem CID 5183399) has the molecular formula C25H23N5O3S2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
• PubChem CID: 5183399
• Molecular Formula: C25H23N5O3S2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NN=Cc3cccnc3)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C25H23N5O3S2/c1-33-18-10-8-17(9-11-18)30-24(32)22-19-6-2-3-7-20(19)35-23(22)28-25(30)34-15-21(31)29-27-14-16-5-4-12-26-13-16/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,29,31)
• InChIKey: QGTMADBXODNJDM-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide (CID 5183399) is 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide.

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

The canonical SMILES for 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide is COc1ccc(-n2c(SCC(=O)NN=Cc3cccnc3)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is QGTMADBXODNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S2/c1-33-18-10-8-17(9-11-18)30-24(32)22-19-6-2-3-7-20(19)35-23(22)28-25(30)34-15-21(31)29-27-14-16-5-4-12-26-13-16/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,29,31).

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

2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide has a molecular weight of 505.63 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide is sourced from PubChem (CID 5183399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).