1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C23H23F3N4O3S — CID 157281454

About 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 157281454) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 157281454
• Molecular Formula: C23H23F3N4O3S
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.14
• IUPAC Name: 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
• SMILES: C=C1c2csc(CNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)c2CN1[C@H]1CCCC(=O)NC1=O
• InChI: InChI=1S/C23H23F3N4O3S/c1-12-6-7-14(8-17(12)23(24,25)26)28-22(33)27-9-19-15-10-30(13(2)16(15)11-34-19)18-4-3-5-20(31)29-21(18)32/h6-8,11,18H,2-5,9-10H2,1H3,(H2,27,28,33)(H,29,31,32)/t18-/m0/s1
• InChIKey: LQKISQAXVLXVIX-SFHVURJKSA-N
• XLogP: 4.38
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 157281454) is 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is C=C1c2csc(CNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)c2CN1[C@H]1CCCC(=O)NC1=O.

What is the InChIKey of 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

The InChIKey is LQKISQAXVLXVIX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-12-6-7-14(8-17(12)23(24,25)26)28-22(33)27-9-19-15-10-30(13(2)16(15)11-34-19)18-4-3-5-20(31)29-21(18)32/h6-8,11,18H,2-5,9-10H2,1H3,(H2,27,28,33)(H,29,31,32)/t18-/m0/s1.

What are the key properties of 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?

1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 492.52 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-methylidene-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157281454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).