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

C24H26FN3O2S — CID 78810648

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

N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 78810648) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
• PubChem CID: 78810648
• Molecular Formula: C24H26FN3O2S
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.17
• IUPAC Name: N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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)N(Cc4ccccc4F)C4CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C24H26FN3O2S/c1-14-6-9-17-19(12-14)31-24-22(17)23(30)26-20(27-24)10-11-21(29)28(16-7-8-16)13-15-4-2-3-5-18(15)25/h2-5,14,16H,6-13H2,1H3,(H,26,27,30)
• InChIKey: KMMJNKKFVAFXNB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 78810648) is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-cyclopropyl-N-[(2-fluorophenyl)methyl]-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)N(Cc4ccccc4F)C4CC4)[nH]c(=O)c23)C1.

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

The InChIKey is KMMJNKKFVAFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-14-6-9-17-19(12-14)31-24-22(17)23(30)26-20(27-24)10-11-21(29)28(16-7-8-16)13-15-4-2-3-5-18(15)25/h2-5,14,16H,6-13H2,1H3,(H,26,27,30).

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

N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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 439.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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 78810648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).