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

C26H25N5O2S2 — CID 6383031

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

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide (PubChem CID 6383031) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
• PubChem CID: 6383031
• Molecular Formula: C26H25N5O2S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.14
• IUPAC Name: 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
• SMILES: C/C(=N/NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)c1ccncc1
• InChI: InChI=1S/C26H25N5O2S2/c1-16-7-9-19(10-8-16)31-25(33)23-20-5-3-4-6-21(20)35-24(23)28-26(31)34-15-22(32)30-29-17(2)18-11-13-27-14-12-18/h7-14H,3-6,15H2,1-2H3,(H,30,32)/b29-17-
• InChIKey: ZCAIQMNMNJGYLW-RHANQZHGSA-N
• XLogP: 4.66
• TPSA: 89.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide (CID 6383031) is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide.

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

The canonical SMILES for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)c1ccncc1.

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

The InChIKey is ZCAIQMNMNJGYLW-RHANQZHGSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-16-7-9-19(10-8-16)31-25(33)23-20-5-3-4-6-21(20)35-24(23)28-26(31)34-15-22(32)30-29-17(2)18-11-13-27-14-12-18/h7-14H,3-6,15H2,1-2H3,(H,30,32)/b29-17-.

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

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide has a molecular weight of 503.65 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide is sourced from PubChem (CID 6383031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).