N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide

C18H25N3O3S2 — CID 650201

About N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide

N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide (PubChem CID 650201) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
• PubChem CID: 650201
• Molecular Formula: C18H25N3O3S2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.13
• IUPAC Name: N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1
• InChI: InChI=1S/C18H25N3O3S2/c1-26(23,24)21(12-7-3-2-4-8-12)11-15-19-17(22)16-13-9-5-6-10-14(13)25-18(16)20-15/h12H,2-11H2,1H3,(H,19,20,22)
• InChIKey: RLRUZBUXODVURW-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide (CID 650201) is N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide.

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

The canonical SMILES for N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide?

The InChIKey is RLRUZBUXODVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-26(23,24)21(12-7-3-2-4-8-12)11-15-19-17(22)16-13-9-5-6-10-14(13)25-18(16)20-15/h12H,2-11H2,1H3,(H,19,20,22).

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

N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide has a molecular weight of 395.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide is sourced from PubChem (CID 650201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).