2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

C29H28N4O2S2 — CID 6879329

About 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (PubChem CID 6879329) has the molecular formula C29H28N4O2S2 and a molecular weight of 528.70 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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
• PubChem CID: 6879329
• Molecular Formula: C29H28N4O2S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
• SMILES: CC(/C=N/NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)=C\c1ccccc1
• InChI: InChI=1S/C29H28N4O2S2/c1-19-12-14-22(15-13-19)33-28(35)26-23-10-6-7-11-24(23)37-27(26)31-29(33)36-18-25(34)32-30-17-20(2)16-21-8-4-3-5-9-21/h3-5,8-9,12-17H,6-7,10-11,18H2,1-2H3,(H,32,34)/b20-16+,30-17+
• InChIKey: QDTWKBDACSDOAS-NZAXMBIUSA-N
• XLogP: 5.93
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide (CID 6879329) is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is CC(/C=N/NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3)=C\c1ccccc1.

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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?

The InChIKey is QDTWKBDACSDOAS-NZAXMBIUSA-N. The full InChI is InChI=1S/C29H28N4O2S2/c1-19-12-14-22(15-13-19)33-28(35)26-23-10-6-7-11-24(23)37-27(26)31-29(33)36-18-25(34)32-30-17-20(2)16-21-8-4-3-5-9-21/h3-5,8-9,12-17H,6-7,10-11,18H2,1-2H3,(H,32,34)/b20-16+,30-17+.

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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide?

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide has a molecular weight of 528.70 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6879329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).