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

C17H23N3O3S — CID 78856485

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

N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 78856485) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 78856485
• Molecular Formula: C17H23N3O3S
• Molecular Weight: 349.46 g/mol
• Exact Mass: 349.15
• IUPAC Name: N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• SMILES: CC1CCc2c(sc3nc(CCC(=O)NC(C)CO)[nH]c(=O)c23)C1
• InChI: InChI=1S/C17H23N3O3S/c1-9-3-4-11-12(7-9)24-17-15(11)16(23)19-13(20-17)5-6-14(22)18-10(2)8-21/h9-10,21H,3-8H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: HMANYNXGKLBHHK-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.46
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 78856485) is N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

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

The canonical SMILES for N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CC1CCc2c(sc3nc(CCC(=O)NC(C)CO)[nH]c(=O)c23)C1.

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

The InChIKey is HMANYNXGKLBHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-9-3-4-11-12(7-9)24-17-15(11)16(23)19-13(20-17)5-6-14(22)18-10(2)8-21/h9-10,21H,3-8H2,1-2H3,(H,18,22)(H,19,20,23).

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

N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 349.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 78856485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).