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

C23H27N3O3S2 — CID 43011264

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

N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide (PubChem CID 43011264) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide.

Molecular Properties

• Compound Name: N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide
• PubChem CID: 43011264
• Molecular Formula: C23H27N3O3S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide
• SMILES: CN(CCOc1ccccc1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C23H27N3O3S2/c1-26(12-13-29-16-7-3-2-4-8-16)20(27)11-14-30-15-19-24-22(28)21-17-9-5-6-10-18(17)31-23(21)25-19/h2-4,7-8H,5-6,9-15H2,1H3,(H,24,25,28)
• InChIKey: BWSYITPNJOWHKB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide (CID 43011264) is N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide.

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

The canonical SMILES for N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide is CN(CCOc1ccccc1)C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

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

The InChIKey is BWSYITPNJOWHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-26(12-13-29-16-7-3-2-4-8-16)20(27)11-14-30-15-19-24-22(28)21-17-9-5-6-10-18(17)31-23(21)25-19/h2-4,7-8H,5-6,9-15H2,1H3,(H,24,25,28).

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

N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide has a molecular weight of 457.62 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 43011264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).