2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide

C27H20ClN3O4S — CID 163360014

About 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide

2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide (PubChem CID 163360014) has the molecular formula C27H20ClN3O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide
• PubChem CID: 163360014
• Molecular Formula: C27H20ClN3O4S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.09
• IUPAC Name: 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide
• SMILES: Cc1c(CC(=O)NC(=S)NCc2cccnc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
• InChI: InChI=1S/C27H20ClN3O4S/c1-15-19-9-21-22(17-4-6-18(28)7-5-17)14-34-23(21)11-24(19)35-26(33)20(15)10-25(32)31-27(36)30-13-16-3-2-8-29-12-16/h2-9,11-12,14H,10,13H2,1H3,(H2,30,31,32,36)
• InChIKey: FRKNZAMNVMALMA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 97.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide (CID 163360014) is 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide is Cc1c(CC(=O)NC(=S)NCc2cccnc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12.

What is the InChIKey of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide?

The InChIKey is FRKNZAMNVMALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4S/c1-15-19-9-21-22(17-4-6-18(28)7-5-17)14-34-23(21)11-24(19)35-26(33)20(15)10-25(32)31-27(36)30-13-16-3-2-8-29-12-16/h2-9,11-12,14H,10,13H2,1H3,(H2,30,31,32,36).

What are the key properties of 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide?

2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide has a molecular weight of 517.99 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide is sourced from PubChem (CID 163360014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).