2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C19H16BrClFN3O3S2 — CID 43839318

IUPAC2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSC1=NC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1
InChIInChI=1S/C19H16BrClFN3O3S2/c20-11-4-5-16(14(22)6-11)25-17-10-30(27,28)9-15(17)24-19(25)29-8-18(26)23-13-3-1-2-12(21)7-13/h1-7,15,17H,8-10H2,(H,23,26)
InChIKeyJUGYBRPXOJXLFH-UHFFFAOYSA-N
MW532.84 g/mol
LogP3.96
Rot. Bonds4

About 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 43839318) has the molecular formula C19H16BrClFN3O3S2 and a molecular weight of 532.84 g/mol. Its IUPAC name is 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID43839318
Molecular FormulaC19H16BrClFN3O3S2
Molecular Weight532.84 g/mol
Exact Mass530.95
IUPAC Name2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSC1=NC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1
InChIInChI=1S/C19H16BrClFN3O3S2/c20-11-4-5-16(14(22)6-11)25-17-10-30(27,28)9-15(17)24-19(25)29-8-18(26)23-13-3-1-2-12(21)7-13/h1-7,15,17H,8-10H2,(H,23,26)
InChIKeyJUGYBRPXOJXLFH-UHFFFAOYSA-N
XLogP3.96
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 43839318) is 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is O=C(CSC1=NC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is JUGYBRPXOJXLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN3O3S2/c20-11-4-5-16(14(22)6-11)25-17-10-30(27,28)9-15(17)24-19(25)29-8-18(26)23-13-3-1-2-12(21)7-13/h1-7,15,17H,8-10H2,(H,23,26).
What are the key properties of 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 532.84 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 43839318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).