N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C22H21ClFN3O2S2 — CID 3908484

About N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 3908484) has the molecular formula C22H21ClFN3O2S2 and a molecular weight of 478.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
• PubChem CID: 3908484
• Molecular Formula: C22H21ClFN3O2S2
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.07
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCCCC3
• InChI: InChI=1S/C22H21ClFN3O2S2/c1-2-10-27-21(29)19-14-6-4-3-5-7-17(14)31-20(19)26-22(27)30-12-18(28)25-13-8-9-16(24)15(23)11-13/h2,8-9,11H,1,3-7,10,12H2,(H,25,28)
• InChIKey: JJSCNBIKVYHJOW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 3908484) is N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCCCC3.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

The InChIKey is JJSCNBIKVYHJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S2/c1-2-10-27-21(29)19-14-6-4-3-5-7-17(14)31-20(19)26-22(27)30-12-18(28)25-13-8-9-16(24)15(23)11-13/h2,8-9,11H,1,3-7,10,12H2,(H,25,28).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?

N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 478.01 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 3908484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).