N-methyl-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]-N-phenylpropanamide

C24H27N3O2S2 — CID 4847586

About N-methyl-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]-N-phenylpropanamide

N-methyl-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]-N-phenylpropanamide (PubChem CID 4847586) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-methyl-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]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-methyl-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]-N-phenylpropanamide
• PubChem CID: 4847586
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-methyl-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]-N-phenylpropanamide
• SMILES: C=CCn1c(SC(C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3
• InChI: InChI=1S/C24H27N3O2S2/c1-4-15-27-23(29)20-18-13-9-6-10-14-19(18)31-21(20)25-24(27)30-16(2)22(28)26(3)17-11-7-5-8-12-17/h4-5,7-8,11-12,16H,1,6,9-10,13-15H2,2-3H3
• InChIKey: KWYPDPVQQSMQFK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
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-methyl-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]-N-phenylpropanamide?

The IUPAC name of N-methyl-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]-N-phenylpropanamide (CID 4847586) is N-methyl-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]-N-phenylpropanamide.

What is the SMILES notation for N-methyl-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]-N-phenylpropanamide?

The canonical SMILES for N-methyl-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]-N-phenylpropanamide is C=CCn1c(SC(C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3.

What is the InChIKey of N-methyl-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]-N-phenylpropanamide?

The InChIKey is KWYPDPVQQSMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-4-15-27-23(29)20-18-13-9-6-10-14-19(18)31-21(20)25-24(27)30-16(2)22(28)26(3)17-11-7-5-8-12-17/h4-5,7-8,11-12,16H,1,6,9-10,13-15H2,2-3H3.

What are the key properties of N-methyl-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]-N-phenylpropanamide?

N-methyl-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]-N-phenylpropanamide has a molecular weight of 453.63 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-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]-N-phenylpropanamide is sourced from PubChem (CID 4847586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).