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

C18H26N4O2S — CID 119996519

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

N-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 119996519) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-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-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 119996519
• Molecular Formula: C18H26N4O2S
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.18
• IUPAC Name: N-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• SMILES: CC(CN)CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3
• InChI: InChI=1S/C18H26N4O2S/c1-10-3-4-12-13(7-10)25-18-16(12)17(24)21-14(22-18)5-6-15(23)20-9-11(2)8-19/h10-11H,3-9,19H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: WKVPRKUZDGISBX-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 100.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-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-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 119996519) is N-(3-amino-2-methylpropyl)-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-(3-amino-2-methylpropyl)-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-(3-amino-2-methylpropyl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CC(CN)CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3.

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

The InChIKey is WKVPRKUZDGISBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-10-3-4-12-13(7-10)25-18-16(12)17(24)21-14(22-18)5-6-15(23)20-9-11(2)8-19/h10-11H,3-9,19H2,1-2H3,(H,20,23)(H,21,22,24).

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

N-(3-amino-2-methylpropyl)-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 362.50 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2-methylpropyl)-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 119996519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).