2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide

C18H17N3O4S — CID 171911455

About 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide

2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 171911455) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 171911455
• Molecular Formula: C18H17N3O4S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.09
• IUPAC Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide
• SMILES: Cc1c(OC(C)C(=O)Nc2nncs2)ccc2c3c(c(=O)oc12)CCC3
• InChI: InChI=1S/C18H17N3O4S/c1-9-14(24-10(2)16(22)20-18-21-19-8-26-18)7-6-12-11-4-3-5-13(11)17(23)25-15(9)12/h6-8,10H,3-5H2,1-2H3,(H,20,21,22)
• InChIKey: VXFGAKARRIVQQS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 171911455) is 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide is Cc1c(OC(C)C(=O)Nc2nncs2)ccc2c3c(c(=O)oc12)CCC3.

What is the InChIKey of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is VXFGAKARRIVQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-9-14(24-10(2)16(22)20-18-21-19-8-26-18)7-6-12-11-4-3-5-13(11)17(23)25-15(9)12/h6-8,10H,3-5H2,1-2H3,(H,20,21,22).

What are the key properties of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide?

2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 371.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 171911455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).