2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C27H25ClN4O5S2 — CID 23741144

About 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 23741144) has the molecular formula C27H25ClN4O5S2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 23741144
• Molecular Formula: C27H25ClN4O5S2
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.10
• IUPAC Name: 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
• SMILES: COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cccc(Cl)c2C)CCCC4)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H25ClN4O5S2/c1-14-11-20(32(35)36)21(37-3)12-18(14)29-23(33)13-38-27-30-25-24(16-7-4-5-10-22(16)39-25)26(34)31(27)19-9-6-8-17(28)15(19)2/h6,8-9,11-12H,4-5,7,10,13H2,1-3H3,(H,29,33)
• InChIKey: UFXIKYQKKWTFRG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 23741144) is 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2cccc(Cl)c2C)CCCC4)c(C)cc1[N+](=O)[O-].

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

The InChIKey is UFXIKYQKKWTFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O5S2/c1-14-11-20(32(35)36)21(37-3)12-18(14)29-23(33)13-38-27-30-25-24(16-7-4-5-10-22(16)39-25)26(34)31(27)19-9-6-8-17(28)15(19)2/h6,8-9,11-12H,4-5,7,10,13H2,1-3H3,(H,29,33).

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

2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 585.11 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 23741144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).