5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C25H33ClN2OS — CID 135423931

About 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 135423931) has the molecular formula C25H33ClN2OS and a molecular weight of 445.07 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
• PubChem CID: 135423931
• Molecular Formula: C25H33ClN2OS
• Molecular Weight: 445.07 g/mol
• Exact Mass: 444.20
• IUPAC Name: 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
• SMILES: CCCCCCCCCCCCc1cc2c(s1)NC(=O)CN=C2c1ccccc1Cl
• InChI: InChI=1S/C25H33ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-17-21-24(20-15-12-13-16-22(20)26)27-18-23(29)28-25(21)30-19/h12-13,15-17H,2-11,14,18H2,1H3,(H,28,29)
• InChIKey: VWQTYLWZSJYXQI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.07
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 135423931) is 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is CCCCCCCCCCCCc1cc2c(s1)NC(=O)CN=C2c1ccccc1Cl.

What is the InChIKey of 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?

The InChIKey is VWQTYLWZSJYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-17-21-24(20-15-12-13-16-22(20)26)27-18-23(29)28-25(21)30-19/h12-13,15-17H,2-11,14,18H2,1H3,(H,28,29).

What are the key properties of 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?

5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 445.07 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 135423931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).