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

C20H21N3O3S3 — CID 44641705

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

N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 44641705) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
• PubChem CID: 44641705
• Molecular Formula: C20H21N3O3S3
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.07
• IUPAC Name: N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1
• InChI: InChI=1S/C20H21N3O3S3/c1-12-3-6-14(7-4-12)29(25,26)23-17(24)10-27-19-18-15-8-5-13(2)9-16(15)28-20(18)22-11-21-19/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,23,24)
• InChIKey: VWKHJAFWOZQRIW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 44641705) is N-(4-methylphenyl)sulfonyl-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-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1ccc(S(=O)(=O)NC(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)cc1.

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

The InChIKey is VWKHJAFWOZQRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-12-3-6-14(7-4-12)29(25,26)23-17(24)10-27-19-18-15-8-5-13(2)9-16(15)28-20(18)22-11-21-19/h3-4,6-7,11,13H,5,8-10H2,1-2H3,(H,23,24).

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

N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 447.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 44641705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).