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

C24H26N4O4S2 — CID 55621124

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

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 55621124) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 55621124
• Molecular Formula: C24H26N4O4S2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.14
• IUPAC Name: N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: CC(NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C24H26N4O4S2/c1-13(14-6-7-17-16(10-14)26-21(30)11-32-17)25-20(29)8-9-33-12-19-27-23(31)22-15-4-2-3-5-18(15)34-24(22)28-19/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,25,29)(H,26,30)(H,27,28,31)
• InChIKey: SJHCLRJTLNEFLE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 55621124) is N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

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

The canonical SMILES for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CC(NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc2c(c1)NC(=O)CO2.

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

The InChIKey is SJHCLRJTLNEFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-13(14-6-7-17-16(10-14)26-21(30)11-32-17)25-20(29)8-9-33-12-19-27-23(31)22-15-4-2-3-5-18(15)34-24(22)28-19/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,25,29)(H,26,30)(H,27,28,31).

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

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 498.63 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 55621124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).