N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C27H22ClN3O2S4 — CID 2604038

About N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 2604038) has the molecular formula C27H22ClN3O2S4 and a molecular weight of 584.21 g/mol. Its IUPAC name is N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 2604038
• Molecular Formula: C27H22ClN3O2S4
• Molecular Weight: 584.21 g/mol
• Exact Mass: 583.03
• IUPAC Name: N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: Cc1ccc(Sc2ccc(Cl)cc2NC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)c1
• InChI: InChI=1S/C27H22ClN3O2S4/c1-15-5-7-20(16(2)10-15)37-22-8-6-17(28)11-19(22)29-24(32)14-34-13-23-30-26(33)25-18(12-36-27(25)31-23)21-4-3-9-35-21/h3-12H,13-14H2,1-2H3,(H,29,32)(H,30,31,33)
• InChIKey: ADCUHGLFOUREMI-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 2604038) is N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1ccc(Sc2ccc(Cl)cc2NC(=O)CSCc2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)c1.

What is the InChIKey of N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is ADCUHGLFOUREMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2S4/c1-15-5-7-20(16(2)10-15)37-22-8-6-17(28)11-19(22)29-24(32)14-34-13-23-30-26(33)25-18(12-36-27(25)31-23)21-4-3-9-35-21/h3-12H,13-14H2,1-2H3,(H,29,32)(H,30,31,33).

What are the key properties of N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 584.21 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 2604038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).