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

C28H28ClN3O3S2 — CID 3699209

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

N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3699209) has the molecular formula C28H28ClN3O3S2 and a molecular weight of 554.14 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 3699209
• Molecular Formula: C28H28ClN3O3S2
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.13
• IUPAC Name: N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C28H28ClN3O3S2/c1-4-35-19-11-9-18(10-12-19)32-27(34)24-20-7-5-6-8-22(20)37-26(24)31-28(32)36-15-23(33)30-25-17(3)13-16(2)14-21(25)29/h9-14H,4-8,15H2,1-3H3,(H,30,33)
• InChIKey: NAKCAGFQPODXLT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 73.22 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	554.14
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3699209) is N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is NAKCAGFQPODXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S2/c1-4-35-19-11-9-18(10-12-19)32-27(34)24-20-7-5-6-8-22(20)37-26(24)31-28(32)36-15-23(33)30-25-17(3)13-16(2)14-21(25)29/h9-14H,4-8,15H2,1-3H3,(H,30,33).

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

N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 554.14 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3699209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).