N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C19H17Cl2N3OS2 — CID 44636650

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

N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 44636650) has the molecular formula C19H17Cl2N3OS2 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
• PubChem CID: 44636650
• Molecular Formula: C19H17Cl2N3OS2
• Molecular Weight: 438.41 g/mol
• Exact Mass: 437.02
• IUPAC Name: N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
• SMILES: CC1CCc2c(sc3ncnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)c23)C1
• InChI: InChI=1S/C19H17Cl2N3OS2/c1-10-2-3-14-15(4-10)27-19-17(14)18(22-9-23-19)26-8-16(25)24-13-6-11(20)5-12(21)7-13/h5-7,9-10H,2-4,8H2,1H3,(H,24,25)
• InChIKey: VUPPFIIOVLXCJP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 44636650) is N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CC1CCc2c(sc3ncnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)c23)C1.

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

The InChIKey is VUPPFIIOVLXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS2/c1-10-2-3-14-15(4-10)27-19-17(14)18(22-9-23-19)26-8-16(25)24-13-6-11(20)5-12(21)7-13/h5-7,9-10H,2-4,8H2,1H3,(H,24,25).

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

N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 438.41 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 44636650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).