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

C17H21N3O4S2 — CID 7629673

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 7629673) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 7629673
• Molecular Formula: C17H21N3O4S2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.10
• IUPAC Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: C[C@@H]1CCc2c(sc3ncn(CC(=O)N[C@@H]4CCS(=O)(=O)C4)c(=O)c23)C1
• InChI: InChI=1S/C17H21N3O4S2/c1-10-2-3-12-13(6-10)25-16-15(12)17(22)20(9-18-16)7-14(21)19-11-4-5-26(23,24)8-11/h9-11H,2-8H2,1H3,(H,19,21)/t10-,11-/m1/s1
• InChIKey: ARAFHDHRZAUESE-GHMZBOCLSA-N
• XLogP: 0.89
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 7629673) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is C[C@@H]1CCc2c(sc3ncn(CC(=O)N[C@@H]4CCS(=O)(=O)C4)c(=O)c23)C1.

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

The InChIKey is ARAFHDHRZAUESE-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-10-2-3-12-13(6-10)25-16-15(12)17(22)20(9-18-16)7-14(21)19-11-4-5-26(23,24)8-11/h9-11H,2-8H2,1H3,(H,19,21)/t10-,11-/m1/s1.

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7629673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).