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

C24H29N3O2S — CID 46647546

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

N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 46647546) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 46647546
• Molecular Formula: C24H29N3O2S
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.20
• IUPAC Name: N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: CCC(C)N(Cc1ccccc1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C24H29N3O2S/c1-3-17(2)27(15-18-9-5-4-6-10-18)21(28)13-14-26-16-25-23-22(24(26)29)19-11-7-8-12-20(19)30-23/h4-6,9-10,16-17H,3,7-8,11-15H2,1-2H3
• InChIKey: IXRUKXZGEFZTCD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 46647546) is N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

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

The canonical SMILES for N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CCC(C)N(Cc1ccccc1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is IXRUKXZGEFZTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-3-17(2)27(15-18-9-5-4-6-10-18)21(28)13-14-26-16-25-23-22(24(26)29)19-11-7-8-12-20(19)30-23/h4-6,9-10,16-17H,3,7-8,11-15H2,1-2H3.

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

N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 423.58 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 46647546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).